SID50113110

ID: ALA1864812

Chembl Id: CHEMBL1864812

Cas Number: 117337-19-6

PubChem CID: 93542

Max Phase: Preclinical

Molecular Formula: C15H15ClFN3O3S2

Molecular Weight: 403.89

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)CSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl

Standard InChI:  InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3/b18-14-

Standard InChI Key:  ZCNQYNHDVRPZIH-JXAWBTAJSA-N

Alternative Forms

  1. Parent:

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ESR1 Tclin Estrogen receptor alpha (17718 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPARD Tchem Peroxisome proliferator-activated receptor delta (6293 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NR1H4 Tclin Bile acid receptor FXR (6228 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Nr1i2 Nuclear receptor subfamily 1 group I member 2 (641 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chlorella salina (18 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPOX1 Protoporphyrinogen oxidase 1, chloroplastic (10 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Gossypium hirsutum (233 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Scenedesmus acutus (534 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Protoporphyrinogen IX oxidase (122 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

Calculated Properties

Molecular Weight: 403.89Molecular Weight (Monoisotopic): 403.0227AlogP: 2.80#Rotatable Bonds: 4
Polar Surface Area: 65.59Molecular Species: NEUTRALHBA: 8HBD: 0
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 0.71CX LogP: 3.51CX LogD: 3.51
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.58Np Likeness Score: -1.45

References

1. PubChem BioAssay data set, 
2. MATSUNARI K, YOSHIDA F, NAKAMURA Y, FUJITA T.  (1999)  Quantitative Structure-Activity Relationships of Herbicidal N-Alkyl-N-(4-substituted benzyl)-4-chloro-2-pentenamides against Echinochloa oryzicola,  24  (1): [10.1584/jpestics.24.7]
3. MATSUNARI K, SHIMIZU T, YOSHIDA F, FUJITA T.  (2002)  Mechanism of the Phytotoxic Action of Herbicidal N-Isobutyl-N-(4-substituted benzyl)-4-halo-2-pentenamides,  27  (1): [10.1584/jpestics.27.9]
4. ISHIDA S, HIRAI K, KOHNO H, SATO Y, KUBO H, BOGER P, WAKABAYASHI K.  (1997)  Protoporphyrinogen-IX Oxidase Inhibition by N-(2, 4, 5-Trisubstituted phenyl)-3, 4, 5, 6-tetrahydrophthalimides,  22  (4): [10.1584/jpestics.22.299]
5. PubChem BioAssay data set,