ID: ALA1081718

Max Phase: Preclinical

Molecular Formula: C13H23N3O2

Molecular Weight: 253.35

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C13H23N3O2/c1-3-11(2)6-7-15-13(17)18-8-4-5-12-9-14-10-16-12/h9-11H,3-8H2,1-2H3,(H,14,16)(H,15,17)

Standard InChI Key:  HGXALICWKOVEQW-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: 253.35

Molecular Weight (Monoisotopic): 253.1790

AlogP: 2.50

#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: 2.08

CX LogD: 2.03

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.70

Np Likeness Score: -0.14

References

1. Łazewska D, Wiecek M, Ligneau X, Kottke T, Weizel L, Seifert R, Schunack W, Stark H, Kieć-Kononowicz K..  (2009)  Histamine H3 and H4 receptor affinity of branched 3-(1H-imidazol-4-yl)propyl N-alkylcarbamates.,  19  (23): [PMID:19846299] [10.1016/j.bmcl.2009.10.005]

2. 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