ID: ALA4440971

Max Phase: Preclinical

Molecular Formula: C92H137ClN24O19

Molecular Weight: 1918.71

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C92H137ClN24O19/c1-52(2)43-65(108-78(123)62(29-17-39-102-92(98)99)106-83(128)68(111-76(121)59-27-15-37-100-59)47-56-50-103-64-48-57(93)33-34-58(56)64)80(125)105-61(28-16-38-101-91(96)97)77(122)104-60(25-11-13-35-94)79(124)113-70(44-53(3)4)88(133)115-40-18-30-72(115)86(131)112-69(49-75(119)120)84(129)114-71(51-118)85(130)110-67(46-55-23-9-6-10-24-55)82(127)109-66(45-54-21-7-5-8-22-54)81(126)107-63(26-12-14-36-95)87(132)116-41-19-31-73(116)89(134)117-42-20-32-74(117)90(135)136/h5-10,21-24,33-34,48,50,52-53,59-63,65-74,100,103,118H,11-20,25-32,35-47,49,51,94-95H2,1-4H3,(H,104,122)(H,105,125)(H,106,128)(H,107,126)(H,108,123)(H,109,127)(H,110,130)(H,111,121)(H,112,131)(H,113,124)(H,114,129)(H,119,120)(H,135,136)(H4,96,97,101)(H4,98,99,102)/t59-,60-,61-,62-,63-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1

Standard InChI Key:  XJCNGYQRRNGFQX-KCSRMVPVSA-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