ID: ALA4587571

Max Phase: Preclinical

Molecular Formula: C92H137ClN24O19

Molecular Weight: 1918.71

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)[C@@H]1CCCN1)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)O

Standard InChI:  InChI=1S/C92H137ClN24O19/c1-4-5-26-63(107-78(123)60(27-12-14-37-94)104-77(122)61(30-17-40-101-91(96)97)105-80(125)66(45-53(2)3)109-79(124)62(31-18-41-102-92(98)99)106-83(128)69(112-76(121)59-29-16-39-100-59)48-56-51-103-65-49-57(93)35-36-58(56)65)87(132)115-42-19-32-72(115)86(131)113-70(50-75(119)120)84(129)114-71(52-118)85(130)111-68(47-55-24-10-7-11-25-55)82(127)110-67(46-54-22-8-6-9-23-54)81(126)108-64(28-13-15-38-95)88(133)116-43-20-33-73(116)89(134)117-44-21-34-74(117)90(135)136/h6-11,22-25,35-36,49,51,53,59-64,66-74,100,103,118H,4-5,12-21,26-34,37-48,50,52,94-95H2,1-3H3,(H,104,122)(H,105,125)(H,106,128)(H,107,123)(H,108,126)(H,109,124)(H,110,127)(H,111,130)(H,112,121)(H,113,131)(H,114,129)(H,119,120)(H,135,136)(H4,96,97,101)(H4,98,99,102)/t59-,60-,61-,62-,63-,64-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1

Standard InChI Key:  SPDSCGWKLAVMIH-KKMVFALZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1918.71

Molecular Weight (Monoisotopic): 1917.0180

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. Furet P, Salem B, Mesrouze Y, Schmelzle T, Lewis I, Kallen J, Chène P..  (2019)  Structure-based design of potent linear peptide inhibitors of the YAP-TEAD protein-protein interaction derived from the YAP omega-loop sequence.,  29  (16): [PMID:31235263] [10.1016/j.bmcl.2019.06.022]

Source

Source(1):

• Scientific Literature