Synonyms(1): 3-Dimethylallylindole Synonyms from Alternative Forms(1):
Canonical SMILES: CC(C)=CCc1c[nH]c2ccccc12
Standard InChI: InChI=1S/C13H15N/c1-10(2)7-8-11-9-14-13-6-4-3-5-12(11)13/h3-7,9,14H,8H2,1-2H3
Standard InChI Key: ASADUZQNSFEIFO-UHFFFAOYSA-N
Associated Targets(non-human)
Bacillus subtilis 32866 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Mycolicibacterium smegmatis 8003 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Staphylococcus aureus 210822 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Candida albicans 78123 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Cryptococcus neoformans 21258 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Saccharomyces cerevisiae 19171 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Helminthosporium 185 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Trametes sanguinea 15 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Trichophyton mentagrophytes 4846 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Escherichia coli 133304 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Pseudomonas aeruginosa 123386 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Aspergillus niger 16508 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Molecule Features
Natural Product: Yes
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Small molecule
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
Drug Indications
MESH ID
MESH Heading
EFO IDs
EFO Terms
Max Phase for Indication
References
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Properties
Molecular Weight: 185.27
Molecular Weight (Monoisotopic): 185.1204
AlogP: 3.68
#Rotatable Bonds: 2
Polar Surface Area: 15.79
Molecular Species: NEUTRAL
HBA: 0
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 1
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa:
CX LogP: 3.80
CX LogD: 3.80
Aromatic Rings: 2
Heavy Atoms: 14
QED Weighted: 0.69
Np Likeness Score: 1.14
References
1.Adeoye AO, Oguntimein BO, Clark AM, Hufford CD.. (1986) 3-Dimethylallylindole: an antibacterial and antifungal metabolite from Monodora tenuifolia., 49 (3):[PMID:3509958][10.1021/np50045a031]
