ID: ALA2312565

Max Phase: Preclinical

Molecular Formula: C10H19N3O

Molecular Weight: 197.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](CCOc1nccn1C)N(C)C

Standard InChI:  InChI=1S/C10H19N3O/c1-9(12(2)3)5-8-14-10-11-6-7-13(10)4/h6-7,9H,5,8H2,1-4H3/t9-/m1/s1

Standard InChI Key:  VPQCJEWNIYWNLE-SECBINFHSA-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: 197.28

Molecular Weight (Monoisotopic): 197.1528

AlogP: 1.14

#Rotatable Bonds: 5

Polar Surface Area: 30.29

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.54

CX LogP: 1.10

CX LogD: -1.02

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.71

Np Likeness Score: -1.04

References

1. Ussing CA, Hansen CP, Petersen JG, Jensen AA, Rohde LA, Ahring PK, Nielsen EØ, Kastrup JS, Gajhede M, Frølund B, Balle T..  (2013)  Synthesis, pharmacology, and biostructural characterization of novel α4β2 nicotinic acetylcholine receptor agonists.,  56  (3): [PMID:23256554] [10.1021/jm301409f]

Source

Source(1):

• Scientific Literature