| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA113677
Max Phase: Preclinical
Molecular Formula: C15H20Br2O
Molecular Weight: 376.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1C[C@@H](O)[C@@H](Br)C(C)(C)[C@@]12C=C/C(=C/Br)CC2
Standard InChI: InChI=1S/C15H20Br2O/c1-10-8-12(18)13(17)14(2,3)15(10)6-4-11(9-16)5-7-15/h4,6,9,12-13,18H,1,5,7-8H2,2-3H3/b11-9-/t12-,13-,15-/m1/s1
Standard InChI Key: BERVNSMGLDGYPR-IGRCQTSTSA-N
Associated Targets(non-human)
Nippostrongylus brasiliensis 122 Activities
Klebsiella aerogenes 4963 Activities
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Serratia marcescens 3237 Activities
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Yersinia enterocolitica 166 Activities
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Molecule Features
| Natural Product: No | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 376.13 | Molecular Weight (Monoisotopic): 373.9881 | AlogP: 4.71 | #Rotatable Bonds: 0 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.48 | Np Likeness Score: 3.62 |
References
| 1. Davyt D, Fernandez R, Suescun L, Mombrú AW, Saldaña J, Domínguez L, Coll J, Fujii MT, Manta E.. (2001) New sesquiterpene derivatives from the red alga Laurencia scoparia. Isolation, structure determination, and anthelmintic activity., 64 (12): [PMID:11754610] [10.1021/np0102307] |
| 2. Chen JY, Huang CY, Lin YS, Hwang TL, Wang WL, Chiou SF, Sheu JH.. (2016) Halogenated Sesquiterpenoids from the Red Alga Laurencia tristicha Collected in Taiwan., 79 (9): [PMID:27536968] [10.1021/acs.jnatprod.6b00452] |
Source
Source(1):