ID: ALA3654536
Chembl Id: CHEMBL3654536
PubChem CID: 89509226
Max Phase: Preclinical
Molecular Formula: C29H29FN6O3
Molecular Weight: 528.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(F)c1CN1CC(CO)CC(NC(=O)c2ccc3[nH]nc(-c4ccc5nccn5c4)c3c2)C1
Standard InChI: InChI=1S/C29H29FN6O3/c1-39-26-4-2-3-24(30)23(26)16-35-13-18(17-37)11-21(15-35)32-29(38)19-5-7-25-22(12-19)28(34-33-25)20-6-8-27-31-9-10-36(27)14-20/h2-10,12,14,18,21,37H,11,13,15-17H2,1H3,(H,32,38)(H,33,34)
Standard InChI Key: FTYRIDBXVJYNEG-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: 528.59 | Molecular Weight (Monoisotopic): 528.2285 | AlogP: 3.64 | #Rotatable Bonds: 7 |
| Polar Surface Area: 107.78 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.07 | CX Basic pKa: 6.65 | CX LogP: 2.35 | CX LogD: 2.28 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.30 | Np Likeness Score: -1.47 |
| 1. (2015) Heterocyclic compounds as ERK inhibitors, |
Source(1):
