SID17514740

ID: ALA1390649

Chembl Id: CHEMBL1390649

Cas Number: 18272-10-1

PubChem CID: 7117403

Max Phase: Preclinical

Molecular Formula: C21H18N2O2

Molecular Weight: 330.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(C(=O)N1CC=C(c2ccccc2)CC1)c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C21H18N2O2/c24-20(18-14-22-19-9-5-4-8-17(18)19)21(25)23-12-10-16(11-13-23)15-6-2-1-3-7-15/h1-10,14,22H,11-13H2

Standard InChI Key:  DYWPUERMMIWEDG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1390649

   1-(1H-indol-3-yl)-2-(4-phenyl-5,6-dihydropyridin-1(2H)-yl)ethane-1,2-dione

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

Calculated Properties

Molecular Weight: 330.39

Molecular Weight (Monoisotopic): 330.1368

AlogP: 3.67

#Rotatable Bonds: 3

Polar Surface Area: 53.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.30

CX Basic pKa: ┄

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: -0.64

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays