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ID: ALA1551433
Max Phase: Preclinical
Molecular Formula: C32H33N3O5
Molecular Weight: 539.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1Nc1c2c(nc3ccc(NC(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)cc13)CCCC2
Standard InChI: InChI=1S/C32H33N3O5/c1-37-27-12-8-7-11-26(27)35-31-22-9-5-6-10-24(22)34-25-15-14-21(19-23(25)31)33-30(36)16-13-20-17-28(38-2)32(40-4)29(18-20)39-3/h7-8,11-19H,5-6,9-10H2,1-4H3,(H,33,36)(H,34,35)/b16-13+
Standard InChI Key: MNXWLXBKOICXIQ-DTQAZKPQSA-N
Associated Targets(Human)
Cellular tumor antigen p53 48468 Activities
microRNA 21 64692 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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Bloom syndrome protein 4248 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Serine/threonine-protein kinase mTOR 13850 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Vitamin D receptor 26531 Activities
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Chromobox protein homolog 1 92434 Activities
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Flap endonuclease 1 12055 Activities
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HepG2 196354 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Transcriptional regulator ERG 5589 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Galactocerebrosidase 1984 Activities
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Associated Targets(non-human)
Ferritin light chain 43324 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: 539.63 | Molecular Weight (Monoisotopic): 539.2420 | AlogP: 6.54 | #Rotatable Bonds: 9 |
| Polar Surface Area: 90.94 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.98 | CX LogP: 5.86 | CX LogD: 5.21 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.23 | Np Likeness Score: -0.75 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):