ID: ALA3220892

Max Phase: Preclinical

Molecular Formula: C17H23N5O

Molecular Weight: 313.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(CC(=O)/N=C(\N)NCCCn1ccnc1)c1ccccc1

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

Standard InChI Key:  AEOZDVJZTYYDHL-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: 1.90

#Rotatable Bonds: 7

Polar Surface Area: 85.30

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.95

CX LogP: 1.11

CX LogD: -0.34

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.46

Np Likeness Score: -1.16

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