ID: ALA4794588

Max Phase: Preclinical

Molecular Formula: C28H29ClN4O3

Molecular Weight: 505.02

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)NC(C)(C)Cc4ccccc4)cc32)c(C)c1NC(=O)CCl

Standard InChI:  InChI=1S/C28H29ClN4O3/c1-16-23(30-17(2)25(16)32-24(34)15-29)13-21-20-12-19(10-11-22(20)31-27(21)36)26(35)33-28(3,4)14-18-8-6-5-7-9-18/h5-13,30H,14-15H2,1-4H3,(H,31,36)(H,32,34)(H,33,35)/b21-13-

Standard InChI Key:  JTEHJDRSPQNHIX-BKUYFWCQSA-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: 505.02

Molecular Weight (Monoisotopic): 504.1928

AlogP: 5.05

#Rotatable Bonds: 7

Polar Surface Area: 103.09

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.92

CX Basic pKa:

CX LogP: 4.54

CX LogD: 4.54

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -0.79

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