| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3654533
Max Phase: Preclinical
Molecular Formula: C29H27FN6O4
Molecular Weight: 542.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccc5nccn5c4)c3c2)CC(C(=O)O)C1
Standard InChI: InChI=1S/C29H27FN6O4/c1-40-25-4-2-3-23(30)22(25)16-35-13-19(29(38)39)11-20(15-35)32-28(37)17-5-7-24-21(12-17)27(34-33-24)18-6-8-26-31-9-10-36(26)14-18/h2-10,12,14,19-20H,11,13,15-16H2,1H3,(H,32,37)(H,33,34)(H,38,39)
Standard InChI Key: JZCGGUUWRVLBIH-UHFFFAOYSA-N
Associated Targets(non-human)
Mitogen-activated protein kinase 3 111 Activities
MAP kinase ERK2 650 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 542.57 | Molecular Weight (Monoisotopic): 542.2078 | AlogP: 3.73 | #Rotatable Bonds: 7 |
| Polar Surface Area: 124.85 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.69 | CX Basic pKa: 6.94 | CX LogP: 0.40 | CX LogD: 0.16 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.29 | Np Likeness Score: -1.56 |
References
| 1. (2015) Heterocyclic compounds as ERK inhibitors, |
Source
Source(1):