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ID: ALA1882823
Max Phase: Preclinical
Molecular Formula: C17H16BrCl2N3O
Molecular Weight: 392.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(Cn1c(NCCCl)nc2ccccc21)c1ccc(Br)cc1
Standard InChI: InChI=1S/C17H15BrClN3O.ClH/c18-13-7-5-12(6-8-13)16(23)11-22-15-4-2-1-3-14(15)21-17(22)20-10-9-19;/h1-8H,9-11H2,(H,20,21);1H
Standard InChI Key: CVFKFGIOKDCABZ-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 (196354 Activities)
ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 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: 392.68 | Molecular Weight (Monoisotopic): 391.0087 | AlogP: 4.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.73 | CX LogP: 4.31 | CX LogD: 4.23 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.50 | Np Likeness Score: -1.50 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):