ID: ALA4796154

Max Phase: Preclinical

Molecular Formula: C28H29ClN4O3

Molecular Weight: 505.02

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(C[C@@H](C)NC(=O)c2ccc3c(c2)/C(=C/c2[nH]c(C)c(NC(=O)CCl)c2C)C(=O)N3)cc1

Standard InChI:  InChI=1S/C28H29ClN4O3/c1-15-5-7-19(8-6-15)11-16(2)30-27(35)20-9-10-23-21(12-20)22(28(36)32-23)13-24-17(3)26(18(4)31-24)33-25(34)14-29/h5-10,12-13,16,31H,11,14H2,1-4H3,(H,30,35)(H,32,36)(H,33,34)/b22-13-/t16-/m1/s1

Standard InChI Key:  ANBJETUDMSZMCK-NXUSMQHESA-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: 4.97

#Rotatable Bonds: 7

Polar Surface Area: 103.09

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.92

CX Basic pKa:

CX LogP: 4.77

CX LogD: 4.77

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -0.86

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