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ID: ALA3213922
Max Phase: Preclinical
Molecular Formula: C21H25N5O
Molecular Weight: 363.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)/N=C1\C(=O)N(CN2CCN(c3ccccc3)CC2)c2ccccc21
Standard InChI: InChI=1S/C21H25N5O/c1-23(2)22-20-18-10-6-7-11-19(18)26(21(20)27)16-24-12-14-25(15-13-24)17-8-4-3-5-9-17/h3-11H,12-16H2,1-2H3/b22-20-
Standard InChI Key: CTKUEQNSDHIPJC-XDOYNYLZSA-N
Associated Targets(Human)
GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
Guanine nucleotide-binding protein G(s), subunit alpha 103405 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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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: 363.47 | Molecular Weight (Monoisotopic): 363.2059 | AlogP: 2.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.39 | 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: 5.58 | CX LogP: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.78 | Np Likeness Score: -1.44 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):