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ID: ALA449730
Max Phase: Preclinical
Molecular Formula: C18H24O2
Molecular Weight: 272.39
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 13,14-dihydrooropheic acid
Synonyms from Alternative Forms(1):
Canonical SMILES: C=CCC/C=C/C#CC#CCCCCCCCC(=O)O
Standard InChI: InChI=1S/C18H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2,5-6H,1,3-4,11-17H2,(H,19,20)/b6-5+
Standard InChI Key: GYLJVPBWGZUNMB-AATRIKPKSA-N
Associated Targets(Human)
Rho guanine nucleotide exchange factor 1 11 Activities
Neuroepithelial cell-transforming gene 1 protein 11 Activities
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Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
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Mycolicibacterium smegmatis 8003 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: 272.39 | Molecular Weight (Monoisotopic): 272.1776 | AlogP: 4.33 | #Rotatable Bonds: 10 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.54 | CX Basic pKa: | CX LogP: 5.65 | CX LogD: 2.87 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.36 | Np Likeness Score: 2.31 |
References
| 1. Zgoda JR, Freyer AJ, Killmer LB, Porter JR.. (2001) Polyacetylene carboxylic acids from Mitrephora celebica., 64 (10): [PMID:11678665] [10.1021/np0102509] |
| 2. Olivon F, Nothias LF, Dumontet V, Retailleau P, Berger S, Ferry G, Cohen W, Pfeiffer B, Boutin JA, Scalbert E, Roussi F, Litaudon M.. (2018) Natural Inhibitors of the RhoA-p115 Complex from the Bark of Meiogyne baillonii., 81 (7): [PMID:29969260] [10.1021/acs.jnatprod.8b00209] |
Source
Source(1):