ID: ALA1201909

Max Phase: Preclinical

Molecular Formula: C14H21FN2O5

Molecular Weight: 226.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N(C)CC#CCN1CCC(F)CC1.O=C(O)C(=O)O

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

Standard InChI Key:  ZSBHXXBAWQBINI-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

Properties

Molecular Weight: 226.29

Molecular Weight (Monoisotopic): 226.1481

AlogP: 0.90

#Rotatable Bonds: 2

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.54

CX LogP: 0.12

CX LogD: -0.26

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.65

Np Likeness Score: -1.22

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