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ID: ALA1308870
Max Phase: Preclinical
Molecular Formula: C22H16Cl3N3O2
Molecular Weight: 460.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cn1c(COc2ccccc2)nc2ccccc21)Nc1cc(Cl)c(Cl)cc1Cl
Standard InChI: InChI=1S/C22H16Cl3N3O2/c23-15-10-17(25)19(11-16(15)24)27-22(29)12-28-20-9-5-4-8-18(20)26-21(28)13-30-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,27,29)
Standard InChI Key: UGMSHPYIUVKKHP-UHFFFAOYSA-N
Associated Targets(Human)
Pyruvate kinase isozymes M1/M2 14841 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Multidrug resistance protein CDR2 47 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: 460.75 | Molecular Weight (Monoisotopic): 459.0308 | AlogP: 6.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 56.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.96 | CX Basic pKa: 4.52 | CX LogP: 5.85 | CX LogD: 5.85 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.35 | Np Likeness Score: -2.01 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):