ID: ALA149299

Max Phase: Preclinical

Molecular Formula: C12H9ClO2

Molecular Weight: 220.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1cc(Cl)ccc1Oc1ccccc1

Standard InChI:  InChI=1S/C12H9ClO2/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8,14H

Standard InChI Key:  ZVTLRRZWZYDDLD-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: 220.66

Molecular Weight (Monoisotopic): 220.0291

AlogP: 3.84

#Rotatable Bonds: 2

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.70

CX Basic pKa:

CX LogP: 3.77

CX LogD: 3.60

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.83

Np Likeness Score: -0.32

References

1. Sivaraman S, Sullivan TJ, Johnson F, Novichenok P, Cui G, Simmerling C, Tonge PJ..  (2004)  Inhibition of the bacterial enoyl reductase FabI by triclosan: a structure-reactivity analysis of FabI inhibition by triclosan analogues.,  47  (3): [PMID:14736233] [10.1021/jm030182i]

2. Tipparaju SK, Muench SP, Mui EJ, Ruzheinikov SN, Lu JZ, Hutson SL, Kirisits MJ, Prigge ST, Roberts CW, Henriquez FL, Kozikowski AP, Rice DW, McLeod RL..  (2010)  Identification and development of novel inhibitors of Toxoplasma gondii enoyl reductase.,  53  (17): [PMID:20698542] [10.1021/jm9017724]

3. Rana P, Ghouse SM, Akunuri R, Madhavi YV, Chopra S, Nanduri S..  (2020)  FabI (enoyl acyl carrier protein reductase) - A potential broad spectrum therapeutic target and its inhibitors.,  208  [PMID:32883635] [10.1016/j.ejmech.2020.112757]

Source

Source(1):

• Scientific Literature