ID: ALA4793010

Max Phase: Preclinical

Molecular Formula: C30H33N5O3

Molecular Weight: 511.63

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)/C=C/CN(C)C

Standard InChI:  InChI=1S/C30H33N5O3/c1-18-26(31-20(3)28(18)34-27(36)12-9-15-35(4)5)17-24-23-16-22(13-14-25(23)33-30(24)38)29(37)32-19(2)21-10-7-6-8-11-21/h6-14,16-17,19,31H,15H2,1-5H3,(H,32,37)(H,33,38)(H,34,36)/b12-9+,24-17-/t19-/m1/s1

Standard InChI Key:  ZWLXMPUSPCUBJU-IQLSFDOPSA-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: 511.63

Molecular Weight (Monoisotopic): 511.2583

AlogP: 4.67

#Rotatable Bonds: 8

Polar Surface Area: 106.33

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.92

CX Basic pKa: 8.80

CX LogP: 4.00

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.33

Np Likeness Score: -0.73

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