ID: ALA3220633

Max Phase: Preclinical

Molecular Formula: C17H23N5O

Molecular Weight: 313.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(CC(=O)/N=C(\N)NCCCc1cn[nH]c1)c1ccccc1

Standard InChI:  InChI=1S/C17H23N5O/c1-13(15-7-3-2-4-8-15)10-16(23)22-17(18)19-9-5-6-14-11-20-21-12-14/h2-4,7-8,11-13H,5-6,9-10H2,1H3,(H,20,21)(H3,18,19,22,23)

Standard InChI Key:  PNIRYPLJVRYNAS-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: 313.41

Molecular Weight (Monoisotopic): 313.1903

AlogP: 1.97

#Rotatable Bonds: 7

Polar Surface Area: 96.16

Molecular Species: BASE

HBA: 2

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.96

CX LogP: 1.91

CX LogD: 0.48

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.41

Np Likeness Score: -1.03

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