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ID: ALA1325006
Max Phase: Preclinical
Molecular Formula: C14H11BrN2O4
Molecular Weight: 351.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nnc(-c3ccc(Br)o3)o2)cc1OC
Standard InChI: InChI=1S/C14H11BrN2O4/c1-18-9-4-3-8(7-11(9)19-2)13-16-17-14(21-13)10-5-6-12(15)20-10/h3-7H,1-2H3
Standard InChI Key: CAJCHFLRAUBNQL-UHFFFAOYSA-N
Associated Targets(Human)
c-Jun N-terminal kinase 3 3396 Activities
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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microRNA 21 64692 Activities
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Microtubule-associated protein tau 95507 Activities
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MAP kinase ERK2 25055 Activities
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Alkaline phosphatase placental-like 1197 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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TAR DNA-binding protein 43 40113 Activities
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Prion protein 409 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Nonstructural protein 1 33327 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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T-complex protein 1 subunit beta 5007 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 Activities
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Protein skinhead-1 1832 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: 351.16 | Molecular Weight (Monoisotopic): 349.9902 | AlogP: 3.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.22 | CX LogD: 2.22 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.71 | Np Likeness Score: -1.13 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):