ID: ALA3955924
Chembl Id: CHEMBL3955924
PubChem CID: 57411841
Max Phase: Preclinical
Molecular Formula: C27H28FN5O
Molecular Weight: 457.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCC(N)(Cc5ccccc5F)C4)cc23)ccn1
Standard InChI: InChI=1S/C27H28FN5O/c1-17-13-18(10-12-30-17)25-22-14-19(8-9-24(22)32-33-25)26(34)31-21-6-4-11-27(29,16-21)15-20-5-2-3-7-23(20)28/h2-3,5,7-10,12-14,21H,4,6,11,15-16,29H2,1H3,(H,31,34)(H,32,33)
Standard InChI Key: MIWYBGBGEFNZTH-UHFFFAOYSA-N
| 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: 457.55 | Molecular Weight (Monoisotopic): 457.2278 | AlogP: 4.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.69 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.22 | CX Basic pKa: 9.75 | CX LogP: 3.63 | CX LogD: 1.36 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.41 | Np Likeness Score: -1.06 |
| 1. (2016) Indazole derivatives useful as ERK inhibitors, |
Source(1):
