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ID: ALA1894316
Max Phase: Preclinical
Molecular Formula: C27H31ClN4O4
Molecular Weight: 511.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCC(=O)N1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@@H](O)C[C@@H]1c1ccc(Cl)cc1
Standard InChI: InChI=1S/C27H31ClN4O4/c1-2-3-5-10-26(34)31-17-24(25(33)15-23(31)19-11-13-21(28)14-12-19)32-16-22(29-30-32)18-36-27(35)20-8-6-4-7-9-20/h4,6-9,11-14,16,23-25,33H,2-3,5,10,15,17-18H2,1H3/t23-,24+,25+/m1/s1
Standard InChI Key: WXXNFACMBMUTRV-DSITVLBTSA-N
Associated Targets(Human)
HepG2 (196354 Activities)
SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 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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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 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: 511.02 | Molecular Weight (Monoisotopic): 510.2034 | AlogP: 4.74 | #Rotatable Bonds: 9 |
| Polar Surface Area: 97.55 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.04 | CX LogP: 4.82 | CX LogD: 4.82 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: -0.61 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):