ID: ALA3220884

Max Phase: Preclinical

Molecular Formula: C19H24N4O

Molecular Weight: 324.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(CC(=O)/N=C(\N)NCCCc1cccnc1)c1ccccc1

Standard InChI:  InChI=1S/C19H24N4O/c1-15(17-9-3-2-4-10-17)13-18(24)23-19(20)22-12-6-8-16-7-5-11-21-14-16/h2-5,7,9-11,14-15H,6,8,12-13H2,1H3,(H3,20,22,23,24)

Standard InChI Key:  BRGLCLCWSZIUEA-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: 324.43

Molecular Weight (Monoisotopic): 324.1950

AlogP: 2.64

#Rotatable Bonds: 7

Polar Surface Area: 80.37

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.93

CX LogP: 2.38

CX LogD: 0.97

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.47

Np Likeness Score: -0.72

References

1. Geyer R, Igel P, Kaske M, Elz S, Buschauer A.  (2014)  Synthesis, SAR and selectivity of 2-acyl- and 2-cyano-1-hetarylalkyl-guanidines at the four histamine receptor subtypes: a bioisosteric approach,  5  (1): [10.1039/C3MD00245D]

Source

Source(1):

• Scientific Literature