ID: ALA3654530
Chembl Id: CHEMBL3654530
PubChem CID: 89509116
Max Phase: Preclinical
Molecular Formula: C25H25FN6O
Molecular Weight: 444.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5ncccc5F)C4)cc23)ccn1
Standard InChI: InChI=1S/C25H25FN6O/c1-16-12-17(8-10-27-16)24-20-13-18(6-7-22(20)30-31-24)25(33)29-19-4-3-11-32(14-19)15-23-21(26)5-2-9-28-23/h2,5-10,12-13,19H,3-4,11,14-15H2,1H3,(H,29,33)(H,30,31)/t19-/m1/s1
Standard InChI Key: APADOXMKQCWQGW-LJQANCHMSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 444.51 | Molecular Weight (Monoisotopic): 444.2074 | AlogP: 3.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.21 | CX Basic pKa: 6.24 | CX LogP: 2.53 | CX LogD: 2.50 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.49 | Np Likeness Score: -1.76 |
| 1. (2015) Heterocyclic compounds as ERK inhibitors, |
Source(1):
