ID: ALA1086798

Max Phase: Preclinical

Molecular Formula: C17H26N6O

Molecular Weight: 330.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCN1CCN(CCCN/C(=N\C#N)c2ccncc2)CC1

Standard InChI:  InChI=1S/C17H26N6O/c1-24-14-13-23-11-9-22(10-12-23)8-2-5-20-17(21-15-18)16-3-6-19-7-4-16/h3-4,6-7H,2,5,8-14H2,1H3,(H,20,21)

Standard InChI Key:  YILFISUCOQTMBV-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: 330.44

Molecular Weight (Monoisotopic): 330.2168

AlogP: 0.55

#Rotatable Bonds: 8

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: 7.98

CX LogP: 0.04

CX LogD: -0.64

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.32

Np Likeness Score: -1.38

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