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ID: ALA1327274
Max Phase: Preclinical
Molecular Formula: C24H17BrN2O5
Molecular Weight: 493.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1cccc(Br)c1)c1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C24H17BrN2O5/c25-17-5-1-4-15(9-17)21-20(22(28)16-6-7-18-19(10-16)32-13-31-18)23(29)24(30)27(21)12-14-3-2-8-26-11-14/h1-11,21,29H,12-13H2
Standard InChI Key: TVGWWTKPNMNGTI-UHFFFAOYSA-N
Associated Targets(Human)
PPARG Tclin Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 (239 Activities)
NR2E3 Tchem Photoreceptor-specific nuclear receptor (502 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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RXFP1 Tchem Relaxin receptor 1 (6345 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 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: 493.31 | Molecular Weight (Monoisotopic): 492.0321 | AlogP: 4.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.96 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.10 | CX Basic pKa: 4.81 | CX LogP: 3.15 | CX LogD: 3.14 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: -1.10 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):