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ID: ALA2145180
Max Phase: Preclinical
Molecular Formula: C19H21N5O2S
Molecular Weight: 383.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1-c1cc2nc(NCCN3CCNC3=O)n(C)c(=O)c2s1
Standard InChI: InChI=1S/C19H21N5O2S/c1-12-5-3-4-6-13(12)15-11-14-16(27-15)17(25)23(2)18(22-14)20-7-9-24-10-8-21-19(24)26/h3-6,11H,7-10H2,1-2H3,(H,20,22)(H,21,26)
Standard InChI Key: PHECQMJBFMCWEQ-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
TAR DNA-binding protein 43 40113 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Associated Targets(non-human)
Aberrant vpr protein 14595 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: 383.48 | Molecular Weight (Monoisotopic): 383.1416 | AlogP: 2.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.34 | CX Basic pKa: 1.69 | CX LogP: 2.03 | CX LogD: 2.03 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -1.66 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):