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ID: ALA1407788
Max Phase: Preclinical
Molecular Formula: C17H12BrNO2
Molecular Weight: 342.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(=O)O
Standard InChI: InChI=1S/C17H12BrNO2/c1-10-15(17(20)21)16(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)19-10/h2-9H,1H3,(H,20,21)
Standard InChI Key: DLRRYGJBGBBQBK-UHFFFAOYSA-N
Associated Targets(Human)
PPARG Tclin Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 (239 Activities)
RXFP1 Tchem Relaxin receptor 1 (6345 Activities)
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NR2E3 Tchem Photoreceptor-specific nuclear receptor (502 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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PRNP Tchem Prion protein (409 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 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: 342.19 | Molecular Weight (Monoisotopic): 341.0051 | AlogP: 4.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.19 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.42 | CX Basic pKa: 4.44 | CX LogP: 3.34 | CX LogD: 0.98 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: -0.56 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):