ID: ALA2413360

Max Phase: Preclinical

Molecular Formula: C16H21N3O3

Molecular Weight: 303.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCCCOc1ccccc1)OCCCc1c[nH]cn1

Standard InChI:  InChI=1S/C16H21N3O3/c20-16(22-10-4-6-14-12-17-13-19-14)18-9-5-11-21-15-7-2-1-3-8-15/h1-3,7-8,12-13H,4-6,9-11H2,(H,17,19)(H,18,20)

Standard InChI Key:  WZUATPVPGCCNQR-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: 303.36

Molecular Weight (Monoisotopic): 303.1583

AlogP: 2.54

#Rotatable Bonds: 9

Polar Surface Area: 76.24

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.12

CX Basic pKa: 6.57

CX LogP: 1.73

CX LogD: 1.68

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.70

Np Likeness Score: -0.76

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