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

ID: ALA1201905

Chembl Id: CHEMBL1201905

PubChem CID: 14896488

Max Phase: Preclinical

Molecular Formula: C14H22N2O8S

Molecular Weight: 288.37

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H20N2O4S.C2H2O4/c1-11(15)13(2)7-4-5-8-14-9-6-12(10-14)18-19(3,16)17;3-1(4)2(5)6/h12H,6-10H2,1-3H3;(H,3,4)(H,5,6)

Standard InChI Key:  SZICEEMVNGVASZ-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: 288.37

Molecular Weight (Monoisotopic): 288.1144

AlogP: -0.48

#Rotatable Bonds: 4

Polar Surface Area: 66.92

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.42

CX LogP: -0.90

CX LogD: -0.94

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.52

Np Likeness Score: -0.93

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