ID: ALA3654535
Chembl Id: CHEMBL3654535
PubChem CID: 70652363
Max Phase: Preclinical
Molecular Formula: C24H25N7O
Molecular Weight: 427.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ncccn5)C4)cc23)ccn1
Standard InChI: InChI=1S/C24H25N7O/c1-16-12-17(7-10-25-16)23-20-13-18(5-6-21(20)29-30-23)24(32)28-19-4-2-11-31(14-19)15-22-26-8-3-9-27-22/h3,5-10,12-13,19H,2,4,11,14-15H2,1H3,(H,28,32)(H,29,30)
Standard InChI Key: SWTKUASNRBGCAS-UHFFFAOYSA-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: 427.51 | Molecular Weight (Monoisotopic): 427.2121 | AlogP: 3.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.21 | CX Basic pKa: 5.81 | CX LogP: 2.10 | CX LogD: 2.09 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.51 | Np Likeness Score: -1.67 |
| 1. (2015) Heterocyclic compounds as ERK inhibitors, |
Source(1):
