ID: ALA1099374

Max Phase: Preclinical

Molecular Formula: C21H26N6O

Molecular Weight: 378.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CCCN/C(=N\C#N)c2ccncc2)CC1

Standard InChI:  InChI=1S/C21H26N6O/c1-28-20-6-3-2-5-19(20)27-15-13-26(14-16-27)12-4-9-24-21(25-17-22)18-7-10-23-11-8-18/h2-3,5-8,10-11H,4,9,12-16H2,1H3,(H,24,25)

Standard InChI Key:  PCSRINCTRTWFDX-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: 378.48

Molecular Weight (Monoisotopic): 378.2168

AlogP: 2.12

#Rotatable Bonds: 7

Polar Surface Area: 76.78

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.72

CX LogP: 1.82

CX LogD: 1.33

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.34

Np Likeness Score: -1.47

References

1. Fiorino F, Severino B, De Angelis F, Perissutti E, Magli E, Frecentese F, Esposito A, Massarelli P, Nencini C, Santagada V, Caliendo G..  (2010)  New 5-HT(1A) receptor ligands containing a N'-cyanoisonicotinamidine nucleus: synthesis and in vitro pharmacological evaluation.,  20  (9): [PMID:20347301] [10.1016/j.bmcl.2010.02.106]

Source

Source(1):

• Scientific Literature