| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3654522
Max Phase: Preclinical
Molecular Formula: C29H29FN6O2
Molecular Weight: 512.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(F)c1CN1C[C@H](C)C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nccn5c4)c3c2)C1
Standard InChI: InChI=1S/C29H29FN6O2/c1-18-12-21(16-35(14-18)17-23-24(30)4-3-5-26(23)38-2)32-29(37)19-6-8-25-22(13-19)28(34-33-25)20-7-9-27-31-10-11-36(27)15-20/h3-11,13,15,18,21H,12,14,16-17H2,1-2H3,(H,32,37)(H,33,34)/t18-,21-/m1/s1
Standard InChI Key: ASIWKZTWSNQNMM-WIYYLYMNSA-N
Associated Targets(non-human)
Mitogen-activated protein kinase 3 111 Activities
MAP kinase ERK2 650 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 512.59 | Molecular Weight (Monoisotopic): 512.2336 | AlogP: 4.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 87.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.07 | CX Basic pKa: 6.93 | CX LogP: 3.75 | CX LogD: 3.62 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.35 | Np Likeness Score: -1.75 |
References
| 1. (2015) Heterocyclic compounds as ERK inhibitors, |
Source
Source(1):