ID: ALA3335444

Max Phase: Preclinical

Molecular Formula: C110H176N30O26S

Molecular Weight: 2366.87

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)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O

Standard InChI:  InChI=1S/C110H176N30O26S/c1-60(2)54-74(128-91(149)70(35-22-47-120-110(117)118)123-93(151)72(43-53-167-10)126-102(160)83-39-26-51-139(83)108(166)87(62(5)6)134-104(162)88(64(8)142)135-94(152)71(41-42-85(113)144)125-101(159)80-36-23-48-136(80)65(9)143)95(153)124-69(34-21-46-119-109(115)116)90(148)122-68(32-17-19-44-111)92(150)132-78(55-61(3)4)106(164)137-49-24-38-82(137)103(161)131-77(58-86(145)146)98(156)133-79(59-141)99(157)130-76(57-67-30-15-12-16-31-67)97(155)129-75(56-66-28-13-11-14-29-66)96(154)127-73(33-18-20-45-112)105(163)140-52-27-40-84(140)107(165)138-50-25-37-81(138)100(158)121-63(7)89(114)147/h11-16,28-31,60-64,68-84,87-88,141-142H,17-27,32-59,111-112H2,1-10H3,(H2,113,144)(H2,114,147)(H,121,158)(H,122,148)(H,123,151)(H,124,153)(H,125,159)(H,126,160)(H,127,154)(H,128,149)(H,129,155)(H,130,157)(H,131,161)(H,132,150)(H,133,156)(H,134,162)(H,135,152)(H,145,146)(H4,115,116,119)(H4,117,118,120)/t63-,64+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,87-,88-/m0/s1

Standard InChI Key:  KWJRNANLGNZZPC-CPWHDFQESA-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: 2366.87

Molecular Weight (Monoisotopic): 2365.3093

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