ID: ALA1789558

Max Phase: Preclinical

Molecular Formula: C12H19N3O2

Molecular Weight: 237.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCCCNC(=O)OCCCc1c[nH]cn1

Standard InChI:  InChI=1S/C12H19N3O2/c1-2-3-4-7-14-12(16)17-8-5-6-11-9-13-10-15-11/h2,9-10H,1,3-8H2,(H,13,15)(H,14,16)

Standard InChI Key:  ULVWQSSQQHJQPK-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: 237.30

Molecular Weight (Monoisotopic): 237.1477

AlogP: 2.03

#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: 13.12

CX Basic pKa: 6.57

CX LogP: 1.49

CX LogD: 1.44

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.54

Np Likeness Score: -0.18

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