4-(5-(1-methyl-2-oxopyrrolidine-3-carbonyl)pyridin-3-yl)phenyl acetate

ID: ALA3775740

Chembl Id: CHEMBL3775740

PubChem CID: 71570428

Max Phase: Preclinical

Molecular Formula: C19H18N2O4

Molecular Weight: 338.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1ccc(-c2cncc(C(=O)C3CCN(C)C3=O)c2)cc1

Standard InChI:  InChI=1S/C19H18N2O4/c1-12(22)25-16-5-3-13(4-6-16)14-9-15(11-20-10-14)18(23)17-7-8-21(2)19(17)24/h3-6,9-11,17H,7-8H2,1-2H3

Standard InChI Key:  FBVXZABOAACAJB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3775740

   [4-[5-(1-Methyl-2-oxopyrrolidine-3-carbonyl)pyridin-3-yl]phenyl] acetate

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: 338.36

Molecular Weight (Monoisotopic): 338.1267

AlogP: 2.33

#Rotatable Bonds: 4

Polar Surface Area: 76.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.44

CX Basic pKa: 3.40

CX LogP: 1.17

CX LogD: 1.17

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.37

Np Likeness Score: -0.41

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