ID: ALA1789799

Max Phase: Preclinical

Molecular Formula: C13H21N3O2

Molecular Weight: 251.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC/C=C/CNC(=O)OCCCc1c[nH]cn1

Standard InChI:  InChI=1S/C13H21N3O2/c1-2-3-4-5-8-15-13(17)18-9-6-7-12-10-14-11-16-12/h4-5,10-11H,2-3,6-9H2,1H3,(H,14,16)(H,15,17)/b5-4+

Standard InChI Key:  WJEAZFGKRWLAIJ-SNAWJCMRSA-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: 251.33

Molecular Weight (Monoisotopic): 251.1634

AlogP: 2.42

#Rotatable Bonds: 8

Polar Surface Area: 67.01

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.11

CX Basic pKa: 6.57

CX LogP: 2.03

CX LogD: 1.98

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.55

Np Likeness Score: 0.23

References

1. Sadek B, Shehab S, Więcek M, Subramanian D, Shafiullah M, Kieć-Kononowicz K, Adem A..  (2013)  Anticonvulsant properties of histamine H3 receptor ligands belonging to N-substituted carbamates of imidazopropanol.,  23  (17): [PMID:23891186] [10.1016/j.bmcl.2013.06.075]

Source

Source(1):

• Scientific Literature