ID: ALA1789360

Max Phase: Preclinical

Molecular Formula: C11H17N3O2

Molecular Weight: 223.28

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C11H17N3O2/c1-2-3-6-13-11(15)16-7-4-5-10-8-12-9-14-10/h2,8-9H,1,3-7H2,(H,12,14)(H,13,15)

Standard InChI Key:  UGXJCFJERJLZKI-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: 223.28

Molecular Weight (Monoisotopic): 223.1321

AlogP: 1.64

#Rotatable Bonds: 7

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: 1.05

CX LogD: 0.99

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.55

Np Likeness Score: -0.11

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