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ID: ALA1420735
Max Phase: Preclinical
Molecular Formula: C23H24Cl2N4O2
Molecular Weight: 459.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCNC(=O)C2CC3Cn4c(nc5cc(Cl)c(Cl)cc54)C3N2C)cc1
Standard InChI: InChI=1S/C23H24Cl2N4O2/c1-28-20(23(30)26-8-7-13-3-5-15(31-2)6-4-13)9-14-12-29-19-11-17(25)16(24)10-18(19)27-22(29)21(14)28/h3-6,10-11,14,20-21H,7-9,12H2,1-2H3,(H,26,30)
Standard InChI Key: ZQRVOSAYQRZTEO-UHFFFAOYSA-N
Associated Targets(Human)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 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: 459.38 | Molecular Weight (Monoisotopic): 458.1276 | AlogP: 4.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.84 | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.62 | Np Likeness Score: -0.60 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):