| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA34313
Max Phase: Preclinical
Molecular Formula: C23H20N4OS
Molecular Weight: 400.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C(=O)c1cccc(/C(C#N)=C(\N)Sc2ccc(N)cc2)c1)c1ccccc1
Standard InChI: InChI=1S/C23H20N4OS/c1-27(19-8-3-2-4-9-19)23(28)17-7-5-6-16(14-17)21(15-24)22(26)29-20-12-10-18(25)11-13-20/h2-14H,25-26H2,1H3/b22-21+
Standard InChI Key: MKHPOZCKEHDTDM-QURGRASLSA-N
Associated Targets(Human)
Mitogen-activated protein kinase kinase kinase 1 590 Activities
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: 400.51 | Molecular Weight (Monoisotopic): 400.1358 | AlogP: 4.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.92 | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.37 | Np Likeness Score: -1.09 |
References
| 1. Wityak J, Hobbs FW, Gardner DS, Santella JB, Petraitis JJ, Sun JH, Favata MF, Daulerio AJ, Horiuchi KY, Copeland RA, Scherle PA, Jaffe BD, Trzaskos JM, Magolda RL, Trainor GL, Duncia JV.. (2004) Beyond U0126. Dianion chemistry leading to the rapid synthesis of a series of potent MEK inhibitors., 14 (6): [PMID:15006386] [10.1016/j.bmcl.2004.01.012] |
Source
Source(1):