N-[4-(2-Fluoromethyl-pyrrolidin-1-yl)-but-2-ynyl]-N-methyl-acetamide 0.5 oxalate

ID: ALA1201924

Chembl Id: CHEMBL1201924

PubChem CID: 14896483

Max Phase: Preclinical

Molecular Formula: C14H21FN2O5

Molecular Weight: 226.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N(C)CC#CCN1CCC[C@@H]1CF.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C12H19FN2O.C2H2O4/c1-11(16)14(2)7-3-4-8-15-9-5-6-12(15)10-13;3-1(4)2(5)6/h12H,5-10H2,1-2H3;(H,3,4)(H,5,6)/t12-;/m1./s1

Standard InChI Key:  BMTRNMXHQYMYQO-UTONKHPSSA-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: 226.29

Molecular Weight (Monoisotopic): 226.1481

AlogP: 0.90

#Rotatable Bonds: 3

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.89

CX LogP: 0.58

CX LogD: 0.46

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.67

Np Likeness Score: -0.99

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