ID: ALA4637707

Max Phase: Preclinical

Molecular Formula: C18H14N2O2

Molecular Weight: 290.32

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1/C(=C/c2c[nH]c3ncccc23)CCc2cc(O)ccc21

Standard InChI:  InChI=1S/C18H14N2O2/c21-14-5-6-15-11(9-14)3-4-12(17(15)22)8-13-10-20-18-16(13)2-1-7-19-18/h1-2,5-10,21H,3-4H2,(H,19,20)/b12-8+

Standard InChI Key:  NBJYPTQHFDBQQA-XYOKQWHBSA-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: 290.32

Molecular Weight (Monoisotopic): 290.1055

AlogP: 3.48

#Rotatable Bonds: 1

Polar Surface Area: 65.98

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.94

CX Basic pKa: 3.28

CX LogP: 3.28

CX LogD: 3.17

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.67

Np Likeness Score: -0.09

References

1. Qhobosheane MA, Legoabe LJ, Josselin B, Bach S, Ruchaud S, Petzer JP, Beteck RM..  (2020)  Synthesis and evaluation of 7-azaindole derivatives bearing benzocycloalkanone motifs as protein kinase inhibitors.,  28  (11): [PMID:32284225] [10.1016/j.bmc.2020.115468]

Source

Source(1):

• Scientific Literature