ID: ALA4279484

Max Phase: Preclinical

Molecular Formula: C20H15NO4

Molecular Weight: 333.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Nc2c(-c3ccco3)oc3ccccc3c2=O)cc1

Standard InChI:  InChI=1S/C20H15NO4/c1-23-14-10-8-13(9-11-14)21-18-19(22)15-5-2-3-6-16(15)25-20(18)17-7-4-12-24-17/h2-12,21H,1H3

Standard InChI Key:  LNEPHSDSMCDPMW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 333.34

Molecular Weight (Monoisotopic): 333.1001

AlogP: 4.81

#Rotatable Bonds: 4

Polar Surface Area: 64.61

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.38

CX Basic pKa:

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.58

Np Likeness Score: -0.53

References

1. Parveen I, Khan P, Ali S, Hassan MI, Ahmed N..  (2018)  Synthesis, molecular docking and inhibition studies of novel 3-N-aryl substituted-2-heteroarylchromones targeting microtubule affinity regulating kinase 4 inhibitors.,  159  [PMID:30290280] [10.1016/j.ejmech.2018.09.030]

Source

Source(1):

• Scientific Literature