ID: ALA5197734

Max Phase: Preclinical

Molecular Formula: C17H10Br2Cl2N2O2S

Molecular Weight: 537.06

Representations

Canonical SMILES:  NC1=NC(=O)/C(=C/c2cc(Br)cc(Br)c2OCc2ccc(Cl)cc2Cl)S1

Standard InChI:  InChI=1S/C17H10Br2Cl2N2O2S/c18-10-3-9(4-14-16(24)23-17(22)26-14)15(12(19)5-10)25-7-8-1-2-11(20)6-13(8)21/h1-6H,7H2,(H2,22,23,24)/b14-4-

Standard InChI Key:  HVSMXASAJQNPNL-CPSFFCFKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 537.06

Molecular Weight (Monoisotopic): 533.8207

AlogP: 6.03

#Rotatable Bonds: 4

Polar Surface Area: 64.68

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.85

CX LogP: 5.78

CX LogD: 5.78

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.48

Np Likeness Score: -1.37

References

1. Zhang L, Tian J, Cheng H, Yang Y, Yang Y, Ye F, Xiao Z..  (2022)  Identification of novel xanthine oxidase inhibitors via virtual screening with enhanced characterization of molybdopterin binding groups.,  230  [PMID:35063733] [10.1016/j.ejmech.2022.114101]

Source

Source(1):

• Scientific Literature