ID: ALA1086799

Max Phase: Preclinical

Molecular Formula: C18H28N6O

Molecular Weight: 344.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOCCN1CCN(CCCN/C(=N\C#N)c2ccncc2)CC1

Standard InChI:  InChI=1S/C18H28N6O/c1-2-25-15-14-24-12-10-23(11-13-24)9-3-6-21-18(22-16-19)17-4-7-20-8-5-17/h4-5,7-8H,2-3,6,9-15H2,1H3,(H,21,22)

Standard InChI Key:  MNIOPDQWMDBIKY-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: 344.46

Molecular Weight (Monoisotopic): 344.2325

AlogP: 0.94

#Rotatable Bonds: 9

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: 7.97

CX LogP: 0.39

CX LogD: -0.28

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.31

Np Likeness Score: -1.41

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