ID: ALA3654527
Chembl Id: CHEMBL3654527
PubChem CID: 56591179
Max Phase: Preclinical
Molecular Formula: C27H26FN5O3
Molecular Weight: 487.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(F)c1CN1C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1=O
Standard InChI: InChI=1S/C27H26FN5O3/c1-16-12-17(10-11-29-16)26-20-13-18(6-8-23(20)31-32-26)27(35)30-19-7-9-25(34)33(14-19)15-21-22(28)4-3-5-24(21)36-2/h3-6,8,10-13,19H,7,9,14-15H2,1-2H3,(H,30,35)(H,31,32)/t19-/m0/s1
Standard InChI Key: UJVSOLWREPSHKG-IBGZPJMESA-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: 487.54 | Molecular Weight (Monoisotopic): 487.2020 | AlogP: 4.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.21 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.21 | CX Basic pKa: 4.37 | CX LogP: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.43 | Np Likeness Score: -1.39 |
| 1. (2015) Heterocyclic compounds as ERK inhibitors, |
Source(1):
