ID: ALA3613793

Max Phase: Preclinical

Molecular Formula: C16H14N4O

Molecular Weight: 278.31

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Oc1ccccc1CNc1ncccc1-c1ncccn1

Standard InChI:  InChI=1S/C16H14N4O/c21-14-7-2-1-5-12(14)11-20-16-13(6-3-8-17-16)15-18-9-4-10-19-15/h1-10,21H,11H2,(H,17,20)

Standard InChI Key:  MMKQRQTVUOSSBU-UHFFFAOYSA-N

Associated Targets(Human)

Caspase-6 1213 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 278.31Molecular Weight (Monoisotopic): 278.1168AlogP: 2.86#Rotatable Bonds: 4
Polar Surface Area: 70.93Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.23CX Basic pKa: 5.48CX LogP: 2.79CX LogD: 2.78
Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.77Np Likeness Score: -0.80

References

1. Pollock J, Borkin D, Lund G, Purohit T, Dyguda-Kazimierowicz E, Grembecka J, Cierpicki T..  (2015)  Rational Design of Orthogonal Multipolar Interactions with Fluorine in Protein-Ligand Complexes.,  58  (18): [PMID:26288158] [10.1021/acs.jmedchem.5b00975]

Source