ID: ALA3220636

Max Phase: Preclinical

Molecular Formula: C21H24N6O

Molecular Weight: 376.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  N/C(=N\C(=O)CC(c1ccccc1)c1ccccc1)NCCCc1ncn[nH]1

Standard InChI:  InChI=1S/C21H24N6O/c22-21(23-13-7-12-19-24-15-25-27-19)26-20(28)14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,15,18H,7,12-14H2,(H,24,25,27)(H3,22,23,26,28)

Standard InChI Key:  LCGNLHLIZIMPIZ-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: 376.46

Molecular Weight (Monoisotopic): 376.2012

AlogP: 2.39

#Rotatable Bonds: 8

Polar Surface Area: 109.05

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.23

CX Basic pKa: 8.70

CX LogP: 1.91

CX LogD: 0.89

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.32

Np Likeness Score: -0.86

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