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ID: ALA1539462
Max Phase: Preclinical
Molecular Formula: C16H16ClN3O3
Molecular Weight: 333.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(OCC(=O)NNC(=O)c2cccnc2)cc(C)c1Cl
Standard InChI: InChI=1S/C16H16ClN3O3/c1-10-6-13(7-11(2)15(10)17)23-9-14(21)19-20-16(22)12-4-3-5-18-8-12/h3-8H,9H2,1-2H3,(H,19,21)(H,20,22)
Standard InChI Key: LIRPGLLCPAHESI-UHFFFAOYSA-N
Associated Targets(Human)
BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 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
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Properties
| Molecular Weight: 333.78 | Molecular Weight (Monoisotopic): 333.0880 | AlogP: 2.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.70 | CX Basic pKa: 3.54 | CX LogP: 2.16 | CX LogD: 2.14 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: -1.84 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):