ID: ALA3752476
Chembl Id: CHEMBL3752476
PubChem CID: 25248922
Max Phase: Preclinical
Molecular Formula: C20H12BrN3O3
Molecular Weight: 422.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc2[nH]n(-c3ccccc3)c(=O)c2c2c1c(=O)oc1ccc(Br)cc12
Standard InChI: InChI=1S/C20H12BrN3O3/c1-10-15-16(13-9-11(21)7-8-14(13)27-20(15)26)17-18(22-10)23-24(19(17)25)12-5-3-2-4-6-12/h2-9H,1H3,(H,22,23)
Standard InChI Key: JXMREOPWHKGPEU-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 422.24 | Molecular Weight (Monoisotopic): 421.0062 | AlogP: 4.04 | #Rotatable Bonds: 1 |
| Polar Surface Area: 80.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.08 | CX Basic pKa: 4.15 | CX LogP: 4.71 | CX LogD: 4.23 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.33 | Np Likeness Score: -0.59 |
| 1. Sikorska J, Codutti L, Skjrven L, Elshorst B, Saez-Ameneiro R, Angelini A, Monecke P, Carlomagno T. (2015) Identification of new hit scaffolds by INPHARMA-guided virtual screening, 6 (8): [10.1039/C5MD00116A] |
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