ID: ALA4282403

Max Phase: Preclinical

Molecular Formula: C11H7Cl3N2O

Molecular Weight: 289.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cn1

Standard InChI:  InChI=1S/C11H7Cl3N2O/c12-7-3-9(14)10(4-8(7)13)17-6-1-2-11(15)16-5-6/h1-5H,(H2,15,16)

Standard InChI Key:  FHQDBJHRQZGYOZ-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: 289.55

Molecular Weight (Monoisotopic): 287.9624

AlogP: 4.42

#Rotatable Bonds: 2

Polar Surface Area: 48.14

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.96

CX LogP: 3.83

CX LogD: 3.82

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.83

Np Likeness Score: -0.62

References

1. Duclos F, Abell LM, Harden DG, Pike K, Nowak K, Locke GA, Duke GJ, Liu X, Fernando G, Shaw SA, Vokits BP, Wurtz NR, Viet A, Valente MN, Stachura S, Sleph P, Khan JA, Gao J, Dongre AR, Zhao L, Wexler RR, Gordon DA, Kick EK..  (2017)  Triazolopyrimidines identified as reversible myeloperoxidase inhibitors.,  8  (11): [PMID:30108726] [10.1039/C7MD00268H]

Source

Source(1):

• Scientific Literature