ID: ALA3798700
Chembl Id: CHEMBL3798700
PubChem CID: 127047026
Max Phase: Preclinical
Molecular Formula: C21H22ClN3O3
Molecular Weight: 399.88
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NC(CO)c1cccc(Cl)c1)c1ccc2[nH]nc(C3CCOCC3)c2c1
Standard InChI: InChI=1S/C21H22ClN3O3/c22-16-3-1-2-14(10-16)19(12-26)23-21(27)15-4-5-18-17(11-15)20(25-24-18)13-6-8-28-9-7-13/h1-5,10-11,13,19,26H,6-9,12H2,(H,23,27)(H,24,25)
Standard InChI Key: QCFBVHCFUXZZKC-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: 399.88 | Molecular Weight (Monoisotopic): 399.1350 | AlogP: 3.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.70 | CX Basic pKa: 2.10 | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: -1.16 |
| 1. Li L, Liu F, Jin N, Tang S, Chen Z, Yang X, Ding J, Geng M, Jiang L, Huang M, Cao J.. (2016) Discovery and structure activity relationship study of novel indazole amide inhibitors for extracellular signal-regulated kinase1/2 (ERK1/2)., 26 (11): [PMID:27106711] [10.1016/j.bmcl.2016.04.029] |
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