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ID: ALA1446983
Max Phase: Preclinical
Molecular Formula: C13H8O2
Molecular Weight: 196.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C=C(O)c2cccc3cccc1c23
Standard InChI: InChI=1S/C13H8O2/c14-11-7-12(15)10-6-2-4-8-3-1-5-9(11)13(8)10/h1-7,14H
Standard InChI Key: DXBYIIARRIMNFJ-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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RXFP1 Tchem Relaxin receptor 1 (6345 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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PABPC1 Tbio Polyadenylate-binding protein 1 (2615 Activities)
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GMNN Tbio Geminin (128009 Activities)
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SENP1 Tchem Sentrin-specific protease 1 (681 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
rev Protein Rev (94 Activities)
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gld-1 Female germline-specific tumor suppressor gld-1 (77 Activities)
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Plasmodium falciparum (966862 Activities)
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Pseudocercospora fijiensis (23 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: 196.21 | Molecular Weight (Monoisotopic): 196.0524 | AlogP: 2.94 | #Rotatable Bonds: 0 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.29 | CX Basic pKa: | CX LogP: 2.15 | CX LogD: 1.02 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.70 | Np Likeness Score: 0.78 |
References
| 1. PubChem BioAssay data set, |
| 2. Hidalgo W, Duque L, Saez J, Arango R, Gil J, Rojano B, Schneider B, Otálvaro F.. (2009) Structure-activity relationship in the interaction of substituted perinaphthenones with Mycosphaerella fijiensis., 57 (16): [PMID:19630386] [10.1021/jf901052e] |
Source
Source(2):