ID: ALA3618301

Max Phase: Preclinical

Molecular Formula: C16H16N4OS

Molecular Weight: 312.40

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CCc1nc(Nc2nc3ccccc3s2)nc(C)c1C(C)=O

Standard InChI:  InChI=1S/C16H16N4OS/c1-4-11-14(10(3)21)9(2)17-15(18-11)20-16-19-12-7-5-6-8-13(12)22-16/h5-8H,4H2,1-3H3,(H,17,18,19,20)

Standard InChI Key:  ZCHKNSORJMZOON-UHFFFAOYSA-N

Associated Targets(Human)

Myosin light chain kinase, smooth muscle 1267 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus 775804 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: 312.40Molecular Weight (Monoisotopic): 312.1045AlogP: 3.90#Rotatable Bonds: 4
Polar Surface Area: 67.77Molecular Species: ACIDHBA: 6HBD: 1
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 5.73CX Basic pKa: 0.59CX LogP: 3.51CX LogD: 2.17
Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.74Np Likeness Score: -1.88

References

1. Chikhale R, Thorat S, Pant A, Jadhav A, Thatipamula KC, Bansode R, Bhargavi G, Karodia N, Rajasekharan MV, Paradkar A, Khedekar P..  (2015)  Design, synthesis and pharmacological evaluation of pyrimidobenzothiazole-3-carboxylate derivatives as selective L-type calcium channel blockers.,  23  (20): [PMID:26385444] [10.1016/j.bmc.2015.09.009]

Source