ID: ALA3654525
Chembl Id: CHEMBL3654525
PubChem CID: 56591177
Max Phase: Preclinical
Molecular Formula: C28H30FN5O3
Molecular Weight: 503.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC(OC)C1
Standard InChI: InChI=1S/C28H30FN5O3/c1-17-11-18(9-10-30-17)27-22-12-19(7-8-25(22)32-33-27)28(35)31-20-13-21(36-2)15-34(14-20)16-23-24(29)5-4-6-26(23)37-3/h4-12,20-21H,13-16H2,1-3H3,(H,31,35)(H,32,33)
Standard InChI Key: JPKQTWJJCQOXCU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 503.58 | Molecular Weight (Monoisotopic): 503.2333 | AlogP: 4.10 | #Rotatable Bonds: 7 |
| Polar Surface Area: 92.37 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.21 | CX Basic pKa: 6.30 | CX LogP: 3.01 | CX LogD: 2.97 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.39 | Np Likeness Score: -1.26 |
| 1. (2015) Heterocyclic compounds as ERK inhibitors, |
Source(1):
