ID: ALA3220635

Max Phase: Preclinical

Molecular Formula: C16H22N6O

Molecular Weight: 314.39

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H22N6O/c1-12(13-6-3-2-4-7-13)10-15(23)21-16(17)18-9-5-8-14-19-11-20-22-14/h2-4,6-7,11-12H,5,8-10H2,1H3,(H,19,20,22)(H3,17,18,21,23)

Standard InChI Key:  LYCGXPRAZPLFAM-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: 314.39

Molecular Weight (Monoisotopic): 314.1855

AlogP: 1.36

#Rotatable Bonds: 7

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: 10.24

CX Basic pKa: 8.71

CX LogP: 0.77

CX LogD: -0.26

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.41

Np Likeness Score: -1.06

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