Molecule ID: 86290205

IUPAC Name: (3S,6S,9S,12R,17R,20S,26S,29S,32S,35S)-12-[3-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]propanoylamino]-32-(3-carbamimidamidopropyl)-20-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-29-(1H-imidazol-4-ylmethyl)-9-(1H-indol-3-ylmethyl)-26-(2-methylpropyl)-6-(2-methylsulfanylethyl)-2,5,8,11,19,22,25,28,31,34-decaoxo-14,15-dithia-1,4,7,10,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-17-carboxylic acid

Description: The molecule is a synthetic 25-membered heterodetic cyclic peptide consisting of a 14-membered linear component attached to an 11-membered cyclic portion. A CK2 inhibitor with potential antineoplastic activity. It has a role as an apoptosis inducer, an antineoplastic agent, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an angiogenesis modulating agent. It is a heterodetic cyclic peptide and a polypeptide.

SMILES: CSCC[C@@H]1N=C(O)[C@H](Cc2c[nH]c3ccccc23)N=C(O)[C@@H](N=C(O)CCN=C(O)[C@H](CCC(=N)O)N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCCCN)N=C(O)[C@H](CCCCN)N=C(O)[C@H](CCCNC(=N)N)N=C(O)CN)CSSC[C@@H](C(=O)O)N=C(O)[C@H]([C@@H](C)O)N=C(O)CN=C(O)[C@H](CC(C)C)N=C(O)[C@H](Cc2cnc[nH]2)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CO)N=C1O

SELFIES: [C][S][C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][Branch2][=C][Ring1][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C][N][C][S][S][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][=C][Ring2][=C][S][O]

InChI: InChI=1S/C127H215N53O30S3/c1-66(2)55-84-100(189)157-61-97(187)177-98(67(3)182)116(205)176-89(120(209)210)64-213-212-63-88(113(202)173-85(56-68-59-156-71-22-6-5-21-70(68)71)111(200)168-82(40-54-211-4)110(199)175-87(62-181)118(207)178-51-18-32-90(178)114(203)169-79(30-16-48-154-126(143)144)108(197)174-86(112(201)172-84)57-69-60-147-65-158-69)160-95(185)39-50-148-99(188)80(35-37-93(131)183)170-115(204)91-33-19-52-179(91)119(208)92-34-20-53-180(92)117(206)83(31-17-49-155-127(145)146)171-107(196)78(29-15-47-153-125(141)142)165-105(194)76(27-13-45-151-123(137)138)166-109(198)81(36-38-94(132)184)167-106(195)77(28-14-46-152-124(139)140)164-104(193)75(26-12-44-150-122(135)136)163-103(192)74(24-8-10-42-129)162-102(191)73(23-7-9-41-128)161-101(190)72(159-96(186)58-130)25-11-43-149-121(133)134/h5-6,21-22,59-60,65-67,72-92,98,156,181-182H,7-20,23-58,61-64,128-130H2,1-4H3,(H2,131,183)(H2,132,184)(H,147,158)(H,148,188)(H,157,189)(H,159,186)(H,160,185)(H,161,190)(H,162,191)(H,163,192)(H,164,193)(H,165,194)(H,166,198)(H,167,195)(H,168,200)(H,169,203)(H,170,204)(H,171,196)(H,172,201)(H,173,202)(H,174,197)(H,175,199)(H,176,205)(H,177,187)(H,209,210)(H4,133,134,149)(H4,135,136,150)(H4,137,138,151)(H4,139,140,152)(H4,141,142,153)(H4,143,144,154)(H4,145,146,155)/t67-,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,98+/m1/s1

Molecular Properties:
- Polar Surface Area: 1470.0 Ų
- LogP: -15.4