ID: ALA4743939

Max Phase: Preclinical

Molecular Formula: C17H13N3O2

Molecular Weight: 291.31

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1

Standard InChI:  InChI=1S/C17H13N3O2/c1-21-13-4-2-11(3-5-13)14-10-22-16-7-6-15(20-17(14)16)12-8-18-19-9-12/h2-10H,1H3,(H,18,19)

Standard InChI Key:  BLMDVYRPCVHXPK-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: 291.31

Molecular Weight (Monoisotopic): 291.1008

AlogP: 3.89

#Rotatable Bonds: 3

Polar Surface Area: 63.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.23

CX Basic pKa: 2.14

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.62

Np Likeness Score: -0.76

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