ID: ALA4791260

Max Phase: Preclinical

Molecular Formula: C26H25ClN4O3

Molecular Weight: 476.96

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c(C)c1NC(=O)CCl

Standard InChI:  InChI=1S/C26H25ClN4O3/c1-14-22(28-16(3)24(14)31-23(32)13-27)12-20-19-11-18(9-10-21(19)30-26(20)34)25(33)29-15(2)17-7-5-4-6-8-17/h4-12,15,28H,13H2,1-3H3,(H,29,33)(H,30,34)(H,31,32)/b20-12-/t15-/m1/s1

Standard InChI Key:  UWWMLSOJAKHPMN-GEYIUBJWSA-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: 476.96

Molecular Weight (Monoisotopic): 476.1615

AlogP: 4.79

#Rotatable Bonds: 6

Polar Surface Area: 103.09

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.92

CX Basic pKa:

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -0.90

References

1. Rowlands RA,Chen Q,Bouley RA,Avramova LV,Tesmer JJG,White AD.  (2021)  Generation of Highly Selective, Potent, and Covalent G Protein-Coupled Receptor Kinase 5 Inhibitors.,  64  (1.0): [PMID:33393767] [10.1021/acs.jmedchem.0c01522]

Source

Source(1):

• Scientific Literature