ID: ALA3335433

Max Phase: Preclinical

Molecular Formula: C109H171N27O28S

Molecular Weight: 2339.79

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](C)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/C109H171N27O28S/c1-59(2)53-73(124-91(147)69(33-21-46-116-109(114)115)120-93(149)71(43-52-165-10)122-102(158)82-37-25-50-135(82)108(164)87(61(5)6)130-104(160)88(63(8)138)131-94(150)70(39-41-84(112)140)121-100(156)79-34-22-47-132(79)64(9)139)95(151)117-62(7)90(146)119-68(31-17-19-44-110)92(148)128-77(54-60(3)4)106(162)133-48-23-35-80(133)103(159)127-76(57-86(143)144)98(154)129-78(58-137)99(155)126-75(56-66-29-15-12-16-30-66)97(153)125-74(55-65-27-13-11-14-28-65)96(152)123-72(32-18-20-45-111)105(161)136-51-26-38-83(136)107(163)134-49-24-36-81(134)101(157)118-67(89(113)145)40-42-85(141)142/h11-16,27-30,59-63,67-83,87-88,137-138H,17-26,31-58,110-111H2,1-10H3,(H2,112,140)(H2,113,145)(H,117,151)(H,118,157)(H,119,146)(H,120,149)(H,121,156)(H,122,158)(H,123,152)(H,124,147)(H,125,153)(H,126,155)(H,127,159)(H,128,148)(H,129,154)(H,130,160)(H,131,150)(H,141,142)(H,143,144)(H4,114,115,116)/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:  LICDJSBNPDKHOA-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: 2339.79

Molecular Weight (Monoisotopic): 2338.2508

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