ID: ALA4755199

Max Phase: Preclinical

Molecular Formula: C18H13FN4O

Molecular Weight: 320.33

Molecule Type: Unknown

Representations

Canonical SMILES:  O=c1c2cc(-c3cn[nH]c3)c(F)cc2ncn1Cc1ccccc1

Standard InChI:  InChI=1S/C18H13FN4O/c19-16-7-17-15(6-14(16)13-8-21-22-9-13)18(24)23(11-20-17)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,21,22)

Standard InChI Key:  PMWTWOCVSGDCEJ-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: 320.33

Molecular Weight (Monoisotopic): 320.1073

AlogP: 2.97

#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: 13.43

CX Basic pKa: 3.38

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -1.60

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