ID: ALA3335400

Max Phase: Preclinical

Molecular Formula: C111H176N30O27S

Molecular Weight: 2394.88

Molecule Type: Protein

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(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)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(N)=O

Standard InChI:  InChI=1S/C111H176N30O27S/c1-61(2)55-75(130-94(153)71(34-21-48-121-111(118)119)125-96(155)73(44-54-169-9)128-104(163)84-38-25-52-140(84)109(168)89(63(5)6)136-91(150)64(7)122-92(151)72(40-42-86(114)144)127-102(161)81-35-22-49-137(81)65(8)143)97(156)126-70(33-20-47-120-110(116)117)93(152)124-69(31-16-18-45-112)95(154)134-79(56-62(3)4)107(166)138-50-23-36-82(138)105(164)133-78(59-88(147)148)100(159)135-80(60-142)101(160)132-77(58-67-29-14-11-15-30-67)99(158)131-76(57-66-27-12-10-13-28-66)98(157)129-74(32-17-19-46-113)106(165)141-53-26-39-85(141)108(167)139-51-24-37-83(139)103(162)123-68(90(115)149)41-43-87(145)146/h10-15,27-30,61-64,68-85,89,142H,16-26,31-60,112-113H2,1-9H3,(H2,114,144)(H2,115,149)(H,122,151)(H,123,162)(H,124,152)(H,125,155)(H,126,156)(H,127,161)(H,128,163)(H,129,157)(H,130,153)(H,131,158)(H,132,160)(H,133,164)(H,134,154)(H,135,159)(H,136,150)(H,145,146)(H,147,148)(H4,116,117,120)(H4,118,119,121)/t64-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,89-/m0/s1

Standard InChI Key:  YVWQNLXITGQCOS-VTQKMZGKSA-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: 2394.88

Molecular Weight (Monoisotopic): 2393.3042

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