ID: ALA1086797

Max Phase: Preclinical

Molecular Formula: C17H24N6

Molecular Weight: 312.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCN1CCN(CCCN/C(=N\C#N)c2ccncc2)CC1

Standard InChI:  InChI=1S/C17H24N6/c1-2-9-22-11-13-23(14-12-22)10-3-6-20-17(21-15-18)16-4-7-19-8-5-16/h2,4-5,7-8H,1,3,6,9-14H2,(H,20,21)

Standard InChI Key:  JPWCKVPTGCWGMZ-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: 312.42

Molecular Weight (Monoisotopic): 312.2062

AlogP: 1.09

#Rotatable Bonds: 7

Polar Surface Area: 67.55

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.03

CX LogP: 0.81

CX LogD: 0.10

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.27

Np Likeness Score: -1.34

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