ID: ALA3654529
Chembl Id: CHEMBL3654529
PubChem CID: 89509115
Max Phase: Preclinical
Molecular Formula: C29H30FN5O4
Molecular Weight: 531.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN(Cc2c(F)cccc2OC)C1
Standard InChI: InChI=1S/C29H30FN5O4/c1-17-11-18(9-10-31-17)27-22-13-19(7-8-25(22)33-34-27)28(36)32-21-12-20(29(37)39-3)14-35(15-21)16-23-24(30)5-4-6-26(23)38-2/h4-11,13,20-21H,12,14-16H2,1-3H3,(H,32,36)(H,33,34)
Standard InChI Key: PWVKOSZQCHQTHA-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: 531.59 | Molecular Weight (Monoisotopic): 531.2282 | AlogP: 3.87 | #Rotatable Bonds: 7 |
| Polar Surface Area: 109.44 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.21 | CX Basic pKa: 6.31 | CX LogP: 3.04 | CX LogD: 3.00 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.35 | Np Likeness Score: -1.34 |
| 1. (2015) Heterocyclic compounds as ERK inhibitors, |
Source(1):
