ID: ALA3335442

Max Phase: Preclinical

Molecular Formula: C110H176N30O28S

Molecular Weight: 2398.87

Molecule Type: Protein

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(N)=O

Standard InChI:  InChI=1S/C110H176N30O28S/c1-59(2)53-74(129-92(152)71(34-22-47-120-110(117)118)124-94(154)73(43-52-169-10)128-103(163)83-38-26-51-140(83)108(168)87(61(5)6)135-105(165)88(63(8)142)136-95(155)72(39-41-84(113)144)127-101(161)80-35-23-48-137(80)64(9)143)96(156)126-70(33-21-46-119-109(115)116)91(151)123-69(32-18-20-45-112)93(153)133-78(54-60(3)4)107(167)139-50-25-37-82(139)104(164)132-77(57-86(147)148)99(159)134-79(58-141)100(160)131-76(56-66-29-15-12-16-30-66)98(158)130-75(55-65-27-13-11-14-28-65)97(157)125-68(31-17-19-44-111)90(150)121-62(7)106(166)138-49-24-36-81(138)102(162)122-67(89(114)149)40-42-85(145)146/h11-16,27-30,59-63,67-83,87-88,141-142H,17-26,31-58,111-112H2,1-10H3,(H2,113,144)(H2,114,149)(H,121,150)(H,122,162)(H,123,151)(H,124,154)(H,125,157)(H,126,156)(H,127,161)(H,128,163)(H,129,152)(H,130,158)(H,131,160)(H,132,164)(H,133,153)(H,134,159)(H,135,165)(H,136,155)(H,145,146)(H,147,148)(H4,115,116,119)(H4,117,118,120)/t62-,63+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,87-,88-/m0/s1

Standard InChI Key:  JZUIXIFGPIMCHK-BACXSTQGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2398.87

Molecular Weight (Monoisotopic): 2397.2991

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Zhang Z, Lin Z, Zhou Z, Shen HC, Yan SF, Mayweg AV, Xu Z, Qin N, Wong JC, Zhang Z, Rong Y, Fry DC, Hu T..  (2014)  Structure-Based Design and Synthesis of Potent Cyclic Peptides Inhibiting the YAP-TEAD Protein-Protein Interaction.,  5  (9): [PMID:25221655] [10.1021/ml500160m]

Source

Source(1):

• Scientific Literature