3-(5-(3,5-dichlorophenyl)nicotinoyl)-1-methylpyrrolidin-2-one

ID: ALA3775017

Chembl Id: CHEMBL3775017

PubChem CID: 71570284

Max Phase: Preclinical

Molecular Formula: C17H14Cl2N2O2

Molecular Weight: 349.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCC(C(=O)c2cncc(-c3cc(Cl)cc(Cl)c3)c2)C1=O

Standard InChI:  InChI=1S/C17H14Cl2N2O2/c1-21-3-2-15(17(21)23)16(22)12-4-11(8-20-9-12)10-5-13(18)7-14(19)6-10/h4-9,15H,2-3H2,1H3

Standard InChI Key:  BQFVMILQHKSFET-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3775017

   3-[5-(3,5-Dichlorophenyl)pyridine-3-carbonyl]-1-methyl-pyrrolidin-2-one

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: 349.22

Molecular Weight (Monoisotopic): 348.0432

AlogP: 3.72

#Rotatable Bonds: 3

Polar Surface Area: 50.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.43

CX Basic pKa: 3.36

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -0.87

References

1. Gandhi PT, Athmaram TN, Arunkumar GR..  (2016)  Novel nicotine analogues with potential anti-mycobacterial activity.,  24  (8): [PMID:26951892] [10.1016/j.bmc.2016.02.035]

Source

Source(1):

• Scientific Literature