ID: ALA3220888

Max Phase: Preclinical

Molecular Formula: C21H30N4O2

Molecular Weight: 370.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(CC(=O)/N=C(\N)NCCCc1ccc(CN(C)C)o1)c1ccccc1

Standard InChI:  InChI=1S/C21H30N4O2/c1-16(17-8-5-4-6-9-17)14-20(26)24-21(22)23-13-7-10-18-11-12-19(27-18)15-25(2)3/h4-6,8-9,11-12,16H,7,10,13-15H2,1-3H3,(H3,22,23,24,26)

Standard InChI Key:  BCHZZFRPLSLIAG-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: 370.50

Molecular Weight (Monoisotopic): 370.2369

AlogP: 2.90

#Rotatable Bonds: 9

Polar Surface Area: 83.86

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: 8.79

CX LogP: 2.37

CX LogD: 0.50

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.40

Np Likeness Score: -0.67

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