Benzoic acid 1-[4-(acetyl-methyl-amino)-but-2-ynyl]-pyrrolidin-3-yl ester 0.5 oxalate

ID: ALA1201904

Chembl Id: CHEMBL1201904

PubChem CID: 14896490

Max Phase: Preclinical

Molecular Formula: C20H24N2O7

Molecular Weight: 314.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N(C)CC#CCN1CCC(OC(=O)c2ccccc2)C1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C18H22N2O3.C2H2O4/c1-15(21)19(2)11-6-7-12-20-13-10-17(14-20)23-18(22)16-8-4-3-5-9-16;3-1(4)2(5)6/h3-5,8-9,17H,10-14H2,1-2H3;(H,3,4)(H,5,6)

Standard InChI Key:  DWOFIJQXJYJFBF-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: 314.39

Molecular Weight (Monoisotopic): 314.1630

AlogP: 1.40

#Rotatable Bonds: 4

Polar Surface Area: 49.85

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.80

CX LogP: 1.66

CX LogD: 1.56

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.62

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