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

ID: ALA1201906

Chembl Id: CHEMBL1201906

PubChem CID: 14896486

Max Phase: Preclinical

Molecular Formula: C20H26N2O8S

Molecular Weight: 364.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N(C)CC#CCN1CCC(OS(=O)(=O)c2ccc(C)cc2)C1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C18H24N2O4S.C2H2O4/c1-15-6-8-18(9-7-15)25(22,23)24-17-10-13-20(14-17)12-5-4-11-19(3)16(2)21;3-1(4)2(5)6/h6-9,17H,10-14H2,1-3H3;(H,3,4)(H,5,6)

Standard InChI Key:  SECBSLSWCBAVON-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: 364.47

Molecular Weight (Monoisotopic): 364.1457

AlogP: 1.26

#Rotatable Bonds: 5

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: 6.21

CX LogP: 1.73

CX LogD: 1.70

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.58

Np Likeness Score: -1.02

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