ID: ALA2398661

Max Phase: Preclinical

Molecular Formula: C18H18N2O2S

Molecular Weight: 326.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(COc1ccccc1)NCCSc1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C18H18N2O2S/c21-18(13-22-14-6-2-1-3-7-14)19-10-11-23-17-12-20-16-9-5-4-8-15(16)17/h1-9,12,20H,10-11,13H2,(H,19,21)

Standard InChI Key:  NPQPYCILAYVQJH-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: 326.42

Molecular Weight (Monoisotopic): 326.1089

AlogP: 3.46

#Rotatable Bonds: 7

Polar Surface Area: 54.12

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.98

CX LogD: 2.98

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.52

Np Likeness Score: -1.36

References

1. Hu X, Compton JR, Abdulhameed MD, Marchand CL, Robertson KL, Leary DH, Jadhav A, Hershfield JR, Wallqvist A, Friedlander AM, Legler PM..  (2013)  3-substituted indole inhibitors against Francisella tularensis FabI identified by structure-based virtual screening.,  56  (13): [PMID:23815100] [10.1021/jm4001242]

Source

Source(1):

• Scientific Literature