N-[4-(3-Fluoro-pyrrolidin-1-yl)-but-2-ynyl]-N-methyl-acetamide oxalate

ID: ALA1201926

Chembl Id: CHEMBL1201926

PubChem CID: 14896492

Max Phase: Preclinical

Molecular Formula: C13H19FN2O5

Molecular Weight: 212.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N(C)CC#CCN1CCC(F)C1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C11H17FN2O.C2H2O4/c1-10(15)13(2)6-3-4-7-14-8-5-11(12)9-14;3-1(4)2(5)6/h11H,5-9H2,1-2H3;(H,3,4)(H,5,6)

Standard InChI Key:  VJWPSUPQBWXQBS-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

Calculated Properties

Molecular Weight: 212.27

Molecular Weight (Monoisotopic): 212.1325

AlogP: 0.51

#Rotatable Bonds: 2

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.48

CX LogP: 0.06

CX LogD: 0.01

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.62

Np Likeness Score: -1.25

References

1. Bradbury BJ, Baumgold J, Paek R, Kammula U, Zimmet J, Jacobson KA..  (1991)  Muscarinic receptor binding and activation of second messengers by substituted N-methyl-N-[4-(1-azacycloalkyl)-2-butynyl]acetamides.,  34  (3): [PMID:1848294] [10.1021/jm00107a029]

Source

Source(1):

• Scientific Literature