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ID: ALA1572028
Max Phase: Preclinical
Molecular Formula: C22H17NO2
Molecular Weight: 327.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccccc1
Standard InChI: InChI=1S/C22H17NO2/c1-14-12-16(15(2)23(14)17-8-4-3-5-9-17)13-20-21(24)18-10-6-7-11-19(18)22(20)25/h3-13H,1-2H3
Standard InChI Key: IGIUFNRRFSPTOS-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Prelamin-A/C 36751 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Neuropeptide S receptor 15785 Activities
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Microphthalmia-associated transcription factor 3197 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Troponin, cardiac muscle 276 Activities
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Cysteine protease ATG4B 985 Activities
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Vitamin D receptor 26531 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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A-375 9258 Activities
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Phospholipase A2 group 1B 720 Activities
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HEK293 82097 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Luciferase 1637 Activities
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Cruzipain 33337 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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: 327.38 | Molecular Weight (Monoisotopic): 327.1259 | AlogP: 4.56 | #Rotatable Bonds: 2 |
| Polar Surface Area: 39.07 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.62 | CX LogD: 4.62 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: -1.21 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):