ID: ALA3594028

Max Phase: Preclinical

Molecular Formula: C15H19ClN4OS

Molecular Weight: 338.86

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CN(C)CCCNC(=O)c1csc(Nc2ccc(Cl)cc2)n1

Standard InChI:  InChI=1S/C15H19ClN4OS/c1-20(2)9-3-8-17-14(21)13-10-22-15(19-13)18-12-6-4-11(16)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,17,21)(H,18,19)

Standard InChI Key:  SBAIMWOKOKGMKK-UHFFFAOYSA-N

Associated Targets(Human)

POU domain, class 5, transcription factor 1 69 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: 338.86Molecular Weight (Monoisotopic): 338.0968AlogP: 3.22#Rotatable Bonds: 7
Polar Surface Area: 57.26Molecular Species: BASEHBA: 5HBD: 2
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.70CX Basic pKa: 9.30CX LogP: 2.90CX LogD: 1.01
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.76Np Likeness Score: -2.17

References

1. Cheng X, Yoshida H, Raoofi D, Saleh S, Alborzinia H, Wenke F, Göhring A, Reuter S, Mah N, Fuchs H, Andrade-Navarro MA, Adjaye J, Gul S, Utikal J, Mrowka R, Wölfl S..  (2015)  Ethyl 2-((4-Chlorophenyl)amino)thiazole-4-carboxylate and Derivatives Are Potent Inducers of Oct3/4.,  58  (15): [PMID:26143659] [10.1021/acs.jmedchem.5b00226]

Source