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ID: ALA3209838
Max Phase: Preclinical
Molecular Formula: C32H37NO9
Molecular Weight: 579.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/OC[C@@H](O)COCc2ccco2)cc1
Standard InChI: InChI=1S/C32H37NO9/c1-23(33-40-20-25(34)19-37-21-28-9-6-18-38-28)10-17-32(35)39-22-31-30(41-27-13-11-26(36-2)12-14-27)16-15-29(42-31)24-7-4-3-5-8-24/h3-9,11-16,18,25,29-31,34H,10,17,19-22H2,1-2H3/b33-23+/t25-,29-,30-,31+/m0/s1
Standard InChI Key: UTAAUBLRMDMKOL-FYEOWLQKSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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Associated Targets(non-human)
Cruzipain (33337 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 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: 579.65 | Molecular Weight (Monoisotopic): 579.2468 | AlogP: 5.03 | #Rotatable Bonds: 16 |
| Polar Surface Area: 118.18 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.59 | CX Basic pKa: 2.54 | CX LogP: 4.27 | CX LogD: 4.27 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.11 | Np Likeness Score: 0.26 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):