ID: ALA3335439

Max Phase: Preclinical

Molecular Formula: C106H174N30O28S

Molecular Weight: 2348.81

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](C)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/C106H174N30O28S/c1-56(2)51-70(126-88(148)66(30-19-44-116-106(113)114)120-90(150)68(40-50-165-10)123-98(158)78-34-23-48-135(78)104(164)83(58(5)6)130-100(160)84(60(8)138)131-91(151)67(36-38-80(109)140)122-96(156)75-31-20-45-132(75)61(9)139)92(152)121-65(29-18-43-115-105(111)112)87(147)119-64(27-14-16-41-107)89(149)128-73(52-57(3)4)102(162)133-46-21-32-76(133)99(159)127-72(54-82(143)144)94(154)129-74(55-137)95(155)117-59(7)86(146)125-71(53-62-25-12-11-13-26-62)93(153)124-69(28-15-17-42-108)101(161)136-49-24-35-79(136)103(163)134-47-22-33-77(134)97(157)118-63(85(110)145)37-39-81(141)142/h11-13,25-26,56-60,63-79,83-84,137-138H,14-24,27-55,107-108H2,1-10H3,(H2,109,140)(H2,110,145)(H,117,155)(H,118,157)(H,119,147)(H,120,150)(H,121,152)(H,122,156)(H,123,158)(H,124,153)(H,125,146)(H,126,148)(H,127,159)(H,128,149)(H,129,154)(H,130,160)(H,131,151)(H,141,142)(H,143,144)(H4,111,112,115)(H4,113,114,116)/t59-,60+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,83-,84-/m0/s1

Standard InChI Key:  ISAWOWKKXRQHBD-MEWDUJHMSA-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: 2348.81

Molecular Weight (Monoisotopic): 2347.2835

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