1-[4-(Acetyl-methyl-amino)-but-2-ynyl]-piperidine-3-carboxylic acid ethyl ester 0.5 oxalate

ID: ALA1201903

Chembl Id: CHEMBL1201903

PubChem CID: 14896502

Max Phase: Preclinical

Molecular Formula: C17H26N2O7

Molecular Weight: 280.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1CCCN(CC#CCN(C)C(C)=O)C1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C15H24N2O3.C2H2O4/c1-4-20-15(19)14-8-7-11-17(12-14)10-6-5-9-16(3)13(2)18;3-1(4)2(5)6/h14H,4,7-12H2,1-3H3;(H,3,4)(H,5,6)

Standard InChI Key:  IZFVINZERXBCMB-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: 280.37

Molecular Weight (Monoisotopic): 280.1787

AlogP: 0.74

#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: 7.46

CX LogP: 0.64

CX LogD: 0.31

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.56

Np Likeness Score: -1.20

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