ID: ALA4740635

Max Phase: Preclinical

Molecular Formula: C18H14N4O

Molecular Weight: 302.34

Molecule Type: Unknown

Representations

Canonical SMILES:  O=c1c2cc(-c3cn[nH]c3)ccc2ncn1Cc1ccccc1

Standard InChI:  InChI=1S/C18H14N4O/c23-18-16-8-14(15-9-20-21-10-15)6-7-17(16)19-12-22(18)11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H,20,21)

Standard InChI Key:  PBKHWCKJJPVRRM-UHFFFAOYSA-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: 302.34

Molecular Weight (Monoisotopic): 302.1168

AlogP: 2.83

#Rotatable Bonds: 3

Polar Surface Area: 63.57

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.41

CX LogP: 2.62

CX LogD: 2.62

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -1.45

References

1. Xu G,Gaul MD,Liu Z,DesJarlais RL,Qi J,Wang W,Krosky D,Petrounia I,Milligan CM,Hermans A,Lu HR,Huang DZ,Xu JZ,Spurlino JC.  (2020)  Hit-to-lead optimization and discovery of a potent, and orally bioavailable G protein coupled receptor kinase 2 (GRK2) inhibitor.,  30  (23): [PMID:33038544] [10.1016/j.bmcl.2020.127602]

Source

Source(1):

• Scientific Literature