ID: ALA4791163

Max Phase: Preclinical

Molecular Formula: C27H26N4O4

Molecular Weight: 470.53

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)C1CO1

Standard InChI:  InChI=1S/C27H26N4O4/c1-14-22(28-16(3)24(14)31-27(34)23-13-35-23)12-20-19-11-18(9-10-21(19)30-26(20)33)25(32)29-15(2)17-7-5-4-6-8-17/h4-12,15,23,28H,13H2,1-3H3,(H,29,32)(H,30,33)(H,31,34)/b20-12-/t15-,23?/m1/s1

Standard InChI Key:  GQVINFWTYWSKCH-SMOHNXANSA-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: 470.53

Molecular Weight (Monoisotopic): 470.1954

AlogP: 3.95

#Rotatable Bonds: 6

Polar Surface Area: 115.62

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.91

CX Basic pKa:

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -0.74

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