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ID: ALA3198798
Max Phase: Preclinical
Molecular Formula: C21H26N4O4
Molecular Weight: 398.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc(/C=N/NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)ccc2c1
Standard InChI: InChI=1S/C21H26N4O4/c1-21(2,3)29-20(27)25-11-5-6-18(25)19(26)24-22-13-15-8-7-14-12-16(28-4)9-10-17(14)23-15/h7-10,12-13,18H,5-6,11H2,1-4H3,(H,24,26)/b22-13+/t18-/m0/s1
Standard InChI Key: FAXBZXUXCWXEDI-ZFJBLLOBSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
microRNA 21 (64692 Activities)
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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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: 398.46 | Molecular Weight (Monoisotopic): 398.1954 | AlogP: 3.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.61 | CX Basic pKa: 2.52 | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -1.34 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):