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

ID: ALA1201910

Chembl Id: CHEMBL1201910

PubChem CID: 14896473

Max Phase: Preclinical

Molecular Formula: C14H22N2O6

Molecular Weight: 224.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N(C)CC#CCN1CCC[C@H]1CO.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C12H20N2O2.C2H2O4/c1-11(16)13(2)7-3-4-8-14-9-5-6-12(14)10-15;3-1(4)2(5)6/h12,15H,5-10H2,1-2H3;(H,3,4)(H,5,6)/t12-;/m0./s1

Standard InChI Key:  OHKJPEGMESDBMK-YDALLXLXSA-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: 224.30

Molecular Weight (Monoisotopic): 224.1525

AlogP: -0.08

#Rotatable Bonds: 3

Polar Surface Area: 43.78

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.01

CX LogP: -0.31

CX LogD: -1.02

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.68

Np Likeness Score: -0.73

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