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ID: ALA3590120
Max Phase: Preclinical
Molecular Formula: C17H19ClN6O2
Molecular Weight: 374.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1cnccc1Nc1nc(NC2CCOCC2)ncc1Cl
Standard InChI: InChI=1S/C17H19ClN6O2/c1-2-15(25)22-14-10-19-6-3-13(14)23-16-12(18)9-20-17(24-16)21-11-4-7-26-8-5-11/h2-3,6,9-11H,1,4-5,7-8H2,(H,22,25)(H2,19,20,21,23,24)
Standard InChI Key: JEQVYDMONHXBKT-UHFFFAOYSA-N
Associated Targets(Human)
MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
MAPK3 Tchem Mitogen-activated protein kinase; ERK1/ERK2 (651 Activities)
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A-375 (9258 Activities)
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MAP2K1 Tclin Dual specificity mitogen-activated protein kinase kinase 1 (4127 Activities)
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Liver microsome (8277 Activities)
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Associated Targets(non-human)
Mapk1 MAP kinase ERK2 (650 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mapk3 Mitogen-activated protein kinase 3 (111 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: 374.83 | Molecular Weight (Monoisotopic): 374.1258 | AlogP: 2.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.74 | CX Basic pKa: 6.97 | CX LogP: 1.58 | CX LogD: 1.46 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: -1.12 |
References
| 1. Ward RA, Colclough N, Challinor M, Debreczeni JE, Eckersley K, Fairley G, Feron L, Flemington V, Graham MA, Greenwood R, Hopcroft P, Howard TD, James M, Jones CD, Jones CR, Renshaw J, Roberts K, Snow L, Tonge M, Yeung K.. (2015) Structure-Guided Design of Highly Selective and Potent Covalent Inhibitors of ERK1/2., 58 (11): [PMID:25977981] [10.1021/acs.jmedchem.5b00466] |
Source
Source(1):