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ID: ALA1511646
Max Phase: Preclinical
Molecular Formula: C24H27ClN4O2
Molecular Weight: 438.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCC1CCN(Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)C1
Standard InChI: InChI=1S/C24H27ClN4O2/c1-31-16-17-8-10-27(12-17)15-21-23(26-22-7-6-20(25)14-29(21)22)24(30)28-11-9-18-4-2-3-5-19(18)13-28/h2-7,14,17H,8-13,15-16H2,1H3
Standard InChI Key: GAYIHJJBXFHGHP-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
DNA polymerase beta 23632 Activities
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Tumor susceptibility gene 101 protein 2874 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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Geminin 128009 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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Plasmodium falciparum 966862 Activities
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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: 438.96 | Molecular Weight (Monoisotopic): 438.1823 | AlogP: 3.65 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.27 | CX LogP: 2.69 | CX LogD: 2.45 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.61 | Np Likeness Score: -1.90 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):