ID: ALA3675230

Max Phase: Preclinical

Molecular Formula: C20H26N4OS

Molecular Weight: 370.52

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CN1CCCC1CCN1CCOc2cc(/N=C(\N)c3cccs3)ccc21

Standard InChI:  InChI=1S/C20H26N4OS/c1-23-9-2-4-16(23)8-10-24-11-12-25-18-14-15(6-7-17(18)24)22-20(21)19-5-3-13-26-19/h3,5-7,13-14,16H,2,4,8-12H2,1H3,(H2,21,22)

Standard InChI Key:  YIEYZIOGVYDXMB-UHFFFAOYSA-N

Associated Targets(Human)

Nitric-oxide synthase, endothelial 1452 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Nitric-oxide synthase, brain 1786 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Nitric oxide synthase, inducible 1636 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: 370.52Molecular Weight (Monoisotopic): 370.1827AlogP: 3.47#Rotatable Bonds: 5
Polar Surface Area: 54.09Molecular Species: BASEHBA: 5HBD: 1
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 9.45CX LogP: 3.18CX LogD: 0.10
Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.65Np Likeness Score: -1.48

References

1.  (2013)  Benzoxazines, benzothiazines, and related compounds having NOS inhibitory activity, 

Source

Source(1):