ID: ALA3415449
Chembl Id: CHEMBL3415449
PubChem CID: 22958841
Max Phase: Preclinical
Molecular Formula: C8H10N2O2
Molecular Weight: 166.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNc1ccc(C(=O)NO)cc1
Standard InChI: InChI=1S/C8H10N2O2/c1-9-7-4-2-6(3-5-7)8(11)10-12/h2-5,9,12H,1H3,(H,10,11)
Standard InChI Key: AJLGDOFQCAKQQI-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: 166.18 | Molecular Weight (Monoisotopic): 166.0742 | AlogP: 0.85 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.36 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.24 | CX Basic pKa: 3.43 | CX LogP: 0.29 | CX LogD: 0.29 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.45 | Np Likeness Score: -0.64 |
| 1. Lin X, Chen W, Qiu Z, Guo L, Zhu W, Li W, Wang Z, Zhang W, Zhang Z, Rong Y, Zhang M, Yu L, Zhong S, Zhao R, Wu X, Wong JC, Tang G.. (2015) Design and synthesis of orally bioavailable aminopyrrolidinone histone deacetylase 6 inhibitors., 58 (6): [PMID:25734520] [10.1021/jm502011f] |
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