ID: ALA3335389

Max Phase: Preclinical

Molecular Formula: C107H171N29O27S

Molecular Weight: 2327.79

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(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](CCC(=O)O)C(N)=O

Standard InChI:  InChI=1S/C107H171N29O27S/c1-58(2)52-72(125-89(147)68(33-21-46-117-107(114)115)121-91(149)70(42-51-164-9)123-99(157)80-36-24-49-135(80)105(163)85(60(5)6)131-101(159)86(61(7)138)132-92(150)69(118-62(8)139)38-40-82(110)140)93(151)122-67(32-20-45-116-106(112)113)88(146)120-66(30-16-18-43-108)90(148)129-76(53-59(3)4)103(161)133-47-22-34-78(133)100(158)128-75(56-84(143)144)96(154)130-77(57-137)97(155)127-74(55-64-28-14-11-15-29-64)95(153)126-73(54-63-26-12-10-13-27-63)94(152)124-71(31-17-19-44-109)102(160)136-50-25-37-81(136)104(162)134-48-23-35-79(134)98(156)119-65(87(111)145)39-41-83(141)142/h10-15,26-29,58-61,65-81,85-86,137-138H,16-25,30-57,108-109H2,1-9H3,(H2,110,140)(H2,111,145)(H,118,139)(H,119,156)(H,120,146)(H,121,149)(H,122,151)(H,123,157)(H,124,152)(H,125,147)(H,126,153)(H,127,155)(H,128,158)(H,129,148)(H,130,154)(H,131,159)(H,132,150)(H,141,142)(H,143,144)(H4,112,113,116)(H4,114,115,117)/t61-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,85+,86+/m1/s1

Standard InChI Key:  PXGZSCQAUKOPOC-GXRSHXMJSA-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: 2327.79

Molecular Weight (Monoisotopic): 2326.2620

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