3-(3-chloroprop-1-yn-1-yl)-1H-isochromen-1-one

ID: ALA3086897

Chembl Id: CHEMBL3086897

PubChem CID: 72945292

Max Phase: Preclinical

Molecular Formula: C12H7ClO2

Molecular Weight: 218.64

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=c1oc(C#CCCl)cc2ccccc12

Standard InChI:  InChI=1S/C12H7ClO2/c13-7-3-5-10-8-9-4-1-2-6-11(9)12(14)15-10/h1-2,4,6,8H,7H2

Standard InChI Key:  GKFUWYMNGFBDGF-UHFFFAOYSA-N

Alternative Forms

Associated Targets(non-human)

Paenibacillus polymyxa (51 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L929 (3802 Activities)
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Wickerhamomyces anomalus (305 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Candida albicans (78123 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mycolicibacterium diernhoferi (48 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Micrococcus luteus (7463 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Schizosaccharomyces pombe (495 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rhodotorula glutinis (200 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Eremothecium coryli (20 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mucor hiemalis (184 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Amorphotheca resinae (75 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Aspergillus clavatus (1299 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Nocardia sp. (39 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chromobacterium violaceum (349 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: 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: 218.64Molecular Weight (Monoisotopic): 218.0135AlogP: 2.38#Rotatable Bonds: 0
Polar Surface Area: 30.21Molecular Species: HBA: 2HBD: 0
#RO5 Violations: 0HBA (Lipinski): 2HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 3.04CX LogD: 3.04
Aromatic Rings: 2Heavy Atoms: 15QED Weighted: 0.50Np Likeness Score: 1.03

References

1. Thongbai B, Surup F, Mohr K, Kuhnert E, Hyde KD, Stadler M..  (2013)  Gymnopalynes A and B, chloropropynyl-isocoumarin antibiotics from cultures of the basidiomycete Gymnopus sp.,  76  (11): [PMID:24175638] [10.1021/np400609f]

Source