2,2-Dimethyl-propionic acid 4-[4-(acetyl-methyl-amino)-but-2-ynyl]-piperazin-1-yl ester 0.5 oxalate

ID: ALA1201915

Chembl Id: CHEMBL1201915

PubChem CID: 49859797

Max Phase: Preclinical

Molecular Formula: C18H29N3O7

Molecular Weight: 309.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N(C)CC#CCN1CCN(OC(=O)C(C)(C)C)CC1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C16H27N3O3.C2H2O4/c1-14(20)17(5)8-6-7-9-18-10-12-19(13-11-18)22-15(21)16(2,3)4;3-1(4)2(5)6/h8-13H2,1-5H3;(H,3,4)(H,5,6)

Standard InChI Key:  JWJVYRSATZMKAT-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: 309.41

Molecular Weight (Monoisotopic): 309.2052

AlogP: 0.59

#Rotatable Bonds: 3

Polar Surface Area: 53.09

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.93

CX LogP: 0.93

CX LogD: 0.92

Aromatic Rings: ┄

Heavy Atoms: 22

QED Weighted: 0.71

Np Likeness Score: -0.75

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