ID: ALA87325
Chembl Id: CHEMBL87325
PubChem CID: 10658651
Max Phase: Preclinical
Molecular Formula: C13H9N3O3
Molecular Weight: 255.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C/c1ccc[nH]1
Standard InChI: InChI=1S/C13H9N3O3/c17-13-11(6-8-2-1-5-14-8)10-7-9(16(18)19)3-4-12(10)15-13/h1-7,14H,(H,15,17)/b11-6-
Standard InChI Key: UUKMQWDTHJLSMU-WDZFZDKYSA-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: 255.23 | Molecular Weight (Monoisotopic): 255.0644 | AlogP: 2.42 | #Rotatable Bonds: 2 |
| Polar Surface Area: 88.03 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.51 | CX Basic pKa: ┄ | CX LogP: 2.21 | CX LogD: 2.20 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.49 | Np Likeness Score: -1.00 |
| 1. Sun L, Tran N, Tang F, App H, Hirth P, McMahon G, Tang C.. (1998) Synthesis and biological evaluations of 3-substituted indolin-2-ones: a novel class of tyrosine kinase inhibitors that exhibit selectivity toward particular receptor tyrosine kinases., 41 (14): [PMID:9651163] [10.1021/jm980123i] |
| 2. Vieth M, Cummins DJ.. (2000) DoMCoSAR: a novel approach for establishing the docking mode that is consistent with the structure-activity relationship. Application to HIV-1 protease inhibitors and VEGF receptor tyrosine kinase inhibitors., 43 (16): [PMID:10956210] [10.1021/jm990609e] |
| 3. Adams C, Aldous DJ, Amendola S, Bamborough P, Bright C, Crowe S, Eastwood P, Fenton G, Foster M, Harrison TK, King S, Lai J, Lawrence C, Letallec JP, McCarthy C, Moorcroft N, Page K, Rao S, Redford J, Sadiq S, Smith K, Souness JE, Thurairatnam S, Vine M, Wyman B.. (2003) Mapping the kinase domain of Janus Kinase 3., 13 (18): [PMID:12941344] [10.1016/s0960-894x(03)00657-7] |
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