ID: ALA201467

Max Phase: Preclinical

Molecular Formula: C10H6ClNOS2

Molecular Weight: 255.75

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C1NC(=S)S/C1=C\c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C10H6ClNOS2/c11-7-3-1-6(2-4-7)5-8-9(13)12-10(14)15-8/h1-5H,(H,12,13,14)/b8-5-

Standard InChI Key:  HIWUQEXWRIIIKB-YVMONPNESA-N

Associated Targets(Human)

Arylamine N-acetyltransferase 1 60 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Protein max 98 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Myc proto-oncogene protein 1178 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

c-Myc/c-Max 51 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HL-60 67320 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Hepatitis C virus NS5B RNA-dependent RNA polymerase 3026 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Candida albicans 78123 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Saccharomyces cerevisiae 19171 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cryptococcus neoformans 21258 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Aspergillus niger 16508 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Aspergillus fumigatus 16427 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Aspergillus flavus 8875 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Nannizzia gypsea 2039 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Trichophyton rubrum 3646 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Trichophyton benhamiae 1686 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Arylamine N-acetyltransferase 20 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

LL-diaminopimelate aminotransferase, chloroplastic 120 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Vero 26788 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Myc proto-oncogene protein 8 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: 255.75Molecular Weight (Monoisotopic): 254.9579AlogP: 2.83#Rotatable Bonds: 1
Polar Surface Area: 29.10Molecular Species: ACIDHBA: 3HBD: 1
#RO5 Violations: 0HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 4.93CX Basic pKa: CX LogP: 3.34CX LogD: 1.51
Aromatic Rings: 1Heavy Atoms: 15QED Weighted: 0.62Np Likeness Score: -1.88

References

1. Powers JP, Piper DE, Li Y, Mayorga V, Anzola J, Chen JM, Jaen JC, Lee G, Liu J, Peterson MG, Tonn GR, Ye Q, Walker NP, Wang Z..  (2006)  SAR and mode of action of novel non-nucleoside inhibitors of hepatitis C NS5b RNA polymerase.,  49  (3): [PMID:16451069] [10.1021/jm050859x]
2. Sortino M, Delgado P, Juárez S, Quiroga J, Abonía R, Insuasty B, Nogueras M, Rodero L, Garibotto FM, Enriz RD, Zacchino SA..  (2007)  Synthesis and antifungal activity of (Z)-5-arylidenerhodanines.,  15  (1): [PMID:17049255] [10.1016/j.bmc.2006.09.038]
3. Mustata G, Follis AV, Hammoudeh DI, Metallo SJ, Wang H, Prochownik EV, Lazo JS, Bahar I..  (2009)  Discovery of novel Myc-Max heterodimer disruptors with a three-dimensional pharmacophore model.,  52  (5): [PMID:19215087] [10.1021/jm801278g]
4. Russell AJ, Westwood IM, Crawford MH, Robinson J, Kawamura A, Redfield C, Laurieri N, Lowe ED, Davies SG, Sim E..  (2009)  Selective small molecule inhibitors of the potential breast cancer marker, human arylamine N-acetyltransferase 1, and its murine homologue, mouse arylamine N-acetyltransferase 2.,  17  (2): [PMID:19059786] [10.1016/j.bmc.2008.11.032]
5. Fan C, Clay MD, Deyholos MK, Vederas JC..  (2010)  Exploration of inhibitors for diaminopimelate aminotransferase.,  18  (6): [PMID:20185317] [10.1016/j.bmc.2010.02.001]
6. Jadav SS, Sinha BN, Hilgenfeld R, Pastorino B, de Lamballerie X, Jayaprakash V..  (2015)  Thiazolidone derivatives as inhibitors of chikungunya virus.,  89  [PMID:25462237] [10.1016/j.ejmech.2014.10.042]
7.  (2011)  Low molecular weight MYC-MAX inhibitors,