ID: ALA4531597

Max Phase: Preclinical

Molecular Formula: C92H136ClFN24O19

Molecular Weight: 1936.70

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](Cc1cccc(F)c1)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/C92H136ClFN24O19/c1-4-5-24-63(108-78(124)60(25-9-11-35-95)105-77(123)61(28-15-38-102-91(97)98)106-80(126)66(43-52(2)3)110-79(125)62(29-16-39-103-92(99)100)107-83(129)69(113-76(122)59-27-14-37-101-59)47-55-50-104-65-48-56(93)33-34-58(55)65)87(133)116-40-17-30-72(116)86(132)114-70(49-75(120)121)84(130)115-71(51-119)85(131)112-68(46-54-22-13-23-57(94)44-54)82(128)111-67(45-53-20-7-6-8-21-53)81(127)109-64(26-10-12-36-96)88(134)117-41-18-31-73(117)89(135)118-42-19-32-74(118)90(136)137/h6-8,13,20-23,33-34,44,48,50,52,59-64,66-74,101,104,119H,4-5,9-12,14-19,24-32,35-43,45-47,49,51,95-96H2,1-3H3,(H,105,123)(H,106,126)(H,107,129)(H,108,124)(H,109,127)(H,110,125)(H,111,128)(H,112,131)(H,113,122)(H,114,132)(H,115,130)(H,120,121)(H,136,137)(H4,97,98,102)(H4,99,100,103)/t59-,60-,61-,62-,63-,64-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1

Standard InChI Key:  NMKYUQWUDQDJEM-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: 1936.70

Molecular Weight (Monoisotopic): 1935.0086

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