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ID: ALA1570810
Max Phase: Preclinical
Molecular Formula: C22H25N3O2
Molecular Weight: 363.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C(=O)NC(c1ccc(N(C)C)cc1)c1ccc2cccnc2c1O
Standard InChI: InChI=1S/C22H25N3O2/c1-14(2)22(27)24-19(16-7-10-17(11-8-16)25(3)4)18-12-9-15-6-5-13-23-20(15)21(18)26/h5-14,19,26H,1-4H3,(H,24,27)
Standard InChI Key: ZMPRXGIKEBLOJN-UHFFFAOYSA-N
Associated Targets(Human)
NSCLC 640 Activities
NCI-H358 882 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Alpha-synuclein 10960 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: 363.46 | Molecular Weight (Monoisotopic): 363.1947 | AlogP: 3.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.53 | CX Basic pKa: 4.97 | CX LogP: 3.91 | CX LogD: 3.87 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.72 | Np Likeness Score: -1.04 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):