ID: ALA206000

Max Phase: Preclinical

Molecular Formula: C9H17N3

Molecular Weight: 167.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCCCc1c[nH]cn1

Standard InChI:  InChI=1S/C9H17N3/c1-12(2)6-4-3-5-9-7-10-8-11-9/h7-8H,3-6H2,1-2H3,(H,10,11)

Standard InChI Key:  ZJDRDLAAEMFCJV-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: 167.26

Molecular Weight (Monoisotopic): 167.1422

AlogP: 1.29

#Rotatable Bonds: 5

Polar Surface Area: 31.92

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.79

CX LogP: 0.85

CX LogD: -1.59

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.67

Np Likeness Score: -0.53

References

1. Govoni M, Lim HD, El-Atmioui D, Menge WM, Timmerman H, Bakker RA, Leurs R, De Esch IJ..  (2006)  A chemical switch for the modulation of the functional activity of higher homologues of histamine on the human histamine H3 receptor: effect of various substitutions at the primary amino function.,  49  (8): [PMID:16610798] [10.1021/jm0504353]

Source

Source(1):

• Scientific Literature