ID: ALA2413362

Max Phase: Preclinical

Molecular Formula: C15H18ClN3O3

Molecular Weight: 323.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCCOc1ccccc1Cl)OCCCc1c[nH]cn1

Standard InChI:  InChI=1S/C15H18ClN3O3/c16-13-5-1-2-6-14(13)21-9-7-18-15(20)22-8-3-4-12-10-17-11-19-12/h1-2,5-6,10-11H,3-4,7-9H2,(H,17,19)(H,18,20)

Standard InChI Key:  MTCUDJGTLHSVNC-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: 323.78

Molecular Weight (Monoisotopic): 323.1037

AlogP: 2.80

#Rotatable Bonds: 8

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: 13.06

CX Basic pKa: 6.57

CX LogP: 2.27

CX LogD: 2.22

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.73

Np Likeness Score: -1.06

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