ID: ALA3393166
Chembl Id: CHEMBL3393166
Cas Number: 454455-24-4
PubChem CID: 2479165
Max Phase: Preclinical
Molecular Formula: C14H13BrN2O3
Molecular Weight: 337.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCNC(=O)/C(C#N)=C/c1cc(Br)c(O)c(OC)c1
Standard InChI: InChI=1S/C14H13BrN2O3/c1-3-4-17-14(19)10(8-16)5-9-6-11(15)13(18)12(7-9)20-2/h3,5-7,18H,1,4H2,2H3,(H,17,19)/b10-5+
Standard InChI Key: LJIYIHZDUFWAFF-BJMVGYQFSA-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: 337.17 | Molecular Weight (Monoisotopic): 336.0110 | AlogP: 2.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.35 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.59 | CX Basic pKa: ┄ | CX LogP: 2.40 | CX LogD: 2.19 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.49 | Np Likeness Score: -0.59 |
| 1. Hoeger B, Diether M, Ballester PJ, Köhn M.. (2014) Biochemical evaluation of virtual screening methods reveals a cell-active inhibitor of the cancer-promoting phosphatases of regenerating liver., 88 [PMID:25159123] [10.1016/j.ejmech.2014.08.060] |
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