ID: ALA148755

Max Phase: Preclinical

Molecular Formula: C13H12O2

Molecular Weight: 200.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(Oc2ccccc2)c(O)c1

Standard InChI:  InChI=1S/C13H12O2/c1-10-7-8-13(12(14)9-10)15-11-5-3-2-4-6-11/h2-9,14H,1H3

Standard InChI Key:  HUPPMDCSGSHZHI-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: 200.24

Molecular Weight (Monoisotopic): 200.0837

AlogP: 3.49

#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: 8.56

CX Basic pKa:

CX LogP: 3.68

CX LogD: 3.65

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.80

Np Likeness Score: -0.06

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. 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