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ID: ALA1493261
Max Phase: Preclinical
Molecular Formula: C24H32N6O4
Molecular Weight: 468.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]cnc2C(=O)N2CCN(c3ccccc3)CC2)CC1
Standard InChI: InChI=1S/C24H32N6O4/c1-24(2,3)34-23(33)30-15-13-29(14-16-30)22(32)20-19(25-17-26-20)21(31)28-11-9-27(10-12-28)18-7-5-4-6-8-18/h4-8,17H,9-16H2,1-3H3,(H,25,26)
Standard InChI Key: YSNOXBYMXPGVFB-UHFFFAOYSA-N
Associated Targets(Human)
RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
POLH Tchem DNA polymerase eta (21678 Activities)
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Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
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Plasmodium falciparum (966862 Activities)
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CCT2 T-complex protein 1 subunit beta (5007 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: 468.56 | Molecular Weight (Monoisotopic): 468.2485 | AlogP: 2.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 102.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.13 | CX Basic pKa: 3.45 | CX LogP: 1.24 | CX LogD: 1.24 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.74 | Np Likeness Score: -1.18 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):