| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2216826
Max Phase: Preclinical
Molecular Formula: C21H27NO6
Molecular Weight: 389.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)C(=O)/C=C\[C@H](C)[C@H](C)OC2=O
Standard InChI: InChI=1S/C21H27NO6/c1-4-22-15-10-14-6-5-7-16(23)20(26)17(24)9-8-12(2)13(3)28-21(27)19(14)18(25)11-15/h5-6,8-13,16,20,22-23,25-26H,4,7H2,1-3H3/b6-5+,9-8-/t12-,13-,16+,20-/m0/s1
Standard InChI Key: MWUFVYLAWAXDHQ-KZBZMQHESA-N
Associated Targets(Human)
Mitogen-activated protein kinase kinase kinase 1 590 Activities
Dual specificity mitogen-activated protein kinase kinase 1 4127 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: 389.45 | Molecular Weight (Monoisotopic): 389.1838 | AlogP: 2.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 116.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.86 | CX Basic pKa: 2.98 | CX LogP: 2.92 | CX LogD: 2.92 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: 1.85 |
References
| 1. Barf T, Kaptein A.. (2012) Irreversible protein kinase inhibitors: balancing the benefits and risks., 55 (14): [PMID:22621397] [10.1021/jm3003203] |
Source
Source(1):