ID: ALA1783880

Max Phase: Preclinical

Molecular Formula: C15H23N3O8

Molecular Weight: 163.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNCC/C=C/c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O

Standard InChI:  InChI=1S/C9H13N3.C6H10O8/c1-10-5-3-2-4-9-6-11-8-12-7-9;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h2,4,6-8,10H,3,5H2,1H3;1-4,7-10H,(H,11,12)(H,13,14)/b4-2+;/t;1-,2+,3+,4-

Standard InChI Key:  HHZBRSHYXGVWGI-VNVGWRDCSA-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: 163.22

Molecular Weight (Monoisotopic): 163.1109

AlogP: 1.10

#Rotatable Bonds: 4

Polar Surface Area: 37.81

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.47

CX LogP: 0.51

CX LogD: -2.34

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.68

Np Likeness Score: 0.33

References

1. Breining SR, Bencherif M, Grady SR, Whiteaker P, Marks MJ, Wageman CR, Lester HA, Yohannes D..  (2009)  Evaluation of structurally diverse neuronal nicotinic receptor ligands for selectivity at the alpha6( *) subtype.,  19  (15): [PMID:19560354] [10.1016/j.bmcl.2009.05.085]

Source

Source(1):

• Scientific Literature