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ID: ALA1428209
Max Phase: Preclinical
Molecular Formula: C27H27NO4
Molecular Weight: 429.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccccc1)C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1
Standard InChI: InChI=1S/C27H27NO4/c29-18-21-11-13-22(14-12-21)19-31-26-16-24(23-9-5-2-6-10-23)15-25(32-26)27(30)28-17-20-7-3-1-4-8-20/h1-15,24,26,29H,16-19H2,(H,28,30)/t24-,26+/m1/s1
Standard InChI Key: UANLHJUTEFBHSS-RSXGOPAZSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)
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HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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Plasmodium falciparum (966862 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: 429.52 | Molecular Weight (Monoisotopic): 429.1940 | AlogP: 4.43 | #Rotatable Bonds: 8 |
| Polar Surface Area: 67.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.05 | CX LogD: 4.05 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.56 | Np Likeness Score: 0.17 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):