SID14723382

ID: ALA1341978

Chembl Id: CHEMBL1341978

PubChem CID: 3225852

Max Phase: Preclinical

Molecular Formula: C25H34N4O4S

Molecular Weight: 486.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CC1CCCCC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1

Standard InChI:  InChI=1S/C25H34N4O4S/c30-23(18-19-6-2-1-3-7-19)28-16-12-21(13-17-28)25-26-24(27-33-25)20-8-10-22(11-9-20)34(31,32)29-14-4-5-15-29/h8-11,19,21H,1-7,12-18H2

Standard InChI Key:  NLFNWEYWUMEBOV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1341978

   2-Cyclohexyl-1-(4-{3-[4-(pyrrolidine-1-sulfonyl)-phenyl]-[1,2,4]oxadiazol-5-yl}-piperidin-1-yl)-ethanone

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: 486.64

Molecular Weight (Monoisotopic): 486.2301

AlogP: 4.20

#Rotatable Bonds: 6

Polar Surface Area: 96.61

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.61

Np Likeness Score: -1.94

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