ID: ALA4790030

Max Phase: Preclinical

Molecular Formula: C16H11N3O

Molecular Weight: 261.28

Molecule Type: Unknown

Representations

Canonical SMILES:  c1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1

Standard InChI:  InChI=1S/C16H11N3O/c1-2-4-11(5-3-1)13-10-20-15-7-6-14(19-16(13)15)12-8-17-18-9-12/h1-10H,(H,17,18)

Standard InChI Key:  YJVHRHNVCYWWCM-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: 261.28

Molecular Weight (Monoisotopic): 261.0902

AlogP: 3.88

#Rotatable Bonds: 2

Polar Surface Area: 54.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.23

CX Basic pKa: 2.14

CX LogP: 3.29

CX LogD: 3.29

Aromatic Rings: 4

Heavy Atoms: 20

QED Weighted: 0.60

Np Likeness Score: -0.85

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