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ID: ALA2144503
Max Phase: Preclinical
Molecular Formula: C19H15BrN2S
Molecular Weight: 383.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2nc3ccc(Br)cn3c2Cc2ccsc2)cc1
Standard InChI: InChI=1S/C19H15BrN2S/c1-13-2-4-15(5-3-13)19-17(10-14-8-9-23-12-14)22-11-16(20)6-7-18(22)21-19/h2-9,11-12H,10H2,1H3
Standard InChI Key: MWOCNNNFJKPTCU-UHFFFAOYSA-N
Associated Targets(Human)
Breast cancer type 1 susceptibility protein 15908 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Parathyroid hormone receptor 47172 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: 383.31 | Molecular Weight (Monoisotopic): 382.0139 | AlogP: 5.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 17.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.49 | CX LogP: 5.71 | CX LogD: 5.71 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.44 | Np Likeness Score: -2.12 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):