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ID: ALA1709744
Max Phase: Preclinical
Molecular Formula: C22H23N5O5
Molecular Weight: 437.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(C(=O)c1ccc([N+](=O)[O-])c(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C22H23N5O5/c1-3-11-25(21(29)16-9-10-17(27(31)32)14(2)12-16)18-19(23)26(22(30)24-20(18)28)13-15-7-5-4-6-8-15/h4-10,12H,3,11,13,23H2,1-2H3,(H,24,28,30)
Standard InChI Key: GDBWJUKJLHGYCZ-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
Importin subunit beta-1/Snurportin-1 25097 Activities
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Associated Targets(non-human)
Mitochondrial import inner membrane translocase subunit TIM10 1435 Activities
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Mitochondrial import inner membrane translocase subunit TIM23 781 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: 437.46 | Molecular Weight (Monoisotopic): 437.1699 | AlogP: 2.44 | #Rotatable Bonds: 7 |
| Polar Surface Area: 144.33 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.19 | CX Basic pKa: | CX LogP: 2.94 | CX LogD: 2.53 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -1.97 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):