ID: ALA2063598

Max Phase: Preclinical

Molecular Formula: C9H16N4O

Molecular Weight: 196.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCc1cn(CC(N)=O)nn1

Standard InChI:  InChI=1S/C9H16N4O/c1-2-3-4-5-8-6-13(12-11-8)7-9(10)14/h6H,2-5,7H2,1H3,(H2,10,14)

Standard InChI Key:  MRGRMKPTNFPRBO-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: 196.25

Molecular Weight (Monoisotopic): 196.1324

AlogP: 0.50

#Rotatable Bonds: 6

Polar Surface Area: 73.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.54

CX LogP: 0.86

CX LogD: 0.86

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.67

Np Likeness Score: -1.73

References

1. Sabbah M, Fontaine F, Grand L, Boukraa M, Efrit ML, Doutheau A, Soulère L, Queneau Y..  (2012)  Synthesis and biological evaluation of new N-acyl-homoserine-lactone analogues, based on triazole and tetrazole scaffolds, acting as LuxR-dependent quorum sensing modulators.,  20  (15): [PMID:22748707] [10.1016/j.bmc.2012.06.007]

Source

Source(1):

• Scientific Literature