ID: ALA476526

Max Phase: Preclinical

Molecular Formula: C19H14BrClN2O4

Molecular Weight: 449.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)nc(Oc2ccc(Br)cc2C(=O)c2ccc(Cl)cc2)n1

Standard InChI:  InChI=1S/C19H14BrClN2O4/c1-25-16-10-17(26-2)23-19(22-16)27-15-8-5-12(20)9-14(15)18(24)11-3-6-13(21)7-4-11/h3-10H,1-2H3

Standard InChI Key:  VEZRSTDFZAMEIR-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: 449.69

Molecular Weight (Monoisotopic): 447.9825

AlogP: 4.93

#Rotatable Bonds: 6

Polar Surface Area: 70.54

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.04

CX LogP: 5.93

CX LogD: 5.93

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -1.15

References

1. Venu TD, Khanum SA, Firdouse A, Manuprasad BK, Shashikanth S, Mohamed R, Vishwanth BS..  (2008)  Synthesis and anti-inflammatory activity of 2-(2-aroylaroxy)-4,6-dimethoxy pyrimidines.,  18  (15): [PMID:18621525] [10.1016/j.bmcl.2008.06.061]

Source

Source(1):

• Scientific Literature