ID: ALA4750420

Max Phase: Preclinical

Molecular Formula: C20H13N3O

Molecular Weight: 311.34

Molecule Type: Unknown

Representations

Canonical SMILES:  c1ccc2cc(-c3coc4ccc(-c5cn[nH]c5)nc34)ccc2c1

Standard InChI:  InChI=1S/C20H13N3O/c1-2-4-14-9-15(6-5-13(14)3-1)17-12-24-19-8-7-18(23-20(17)19)16-10-21-22-11-16/h1-12H,(H,21,22)

Standard InChI Key:  KLYOYEDXPDCWAL-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: 311.34

Molecular Weight (Monoisotopic): 311.1059

AlogP: 5.04

#Rotatable Bonds: 2

Polar Surface Area: 54.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.23

CX Basic pKa: 2.14

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 5

Heavy Atoms: 24

QED Weighted: 0.50

Np Likeness Score: -0.69

References

1. Němec V,Maier L,Berger BT,Chaikuad A,Drápela S,Souček K,Knapp S,Paruch K.  (2021)  Highly selective inhibitors of protein kinases CLK and HIPK with the furo[3,2-b]pyridine core.,  215  [PMID:33636538] [10.1016/j.ejmech.2021.113299]

Source

Source(1):

• Scientific Literature