| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4646170
Max Phase: Preclinical
Molecular Formula: C12H21N3
Molecular Weight: 207.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=C(N)NCC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C12H21N3/c13-11(14)15-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H4,13,14,15)
Standard InChI Key: GAYYIZMRYZOIJI-UHFFFAOYSA-N
Associated Targets(non-human)
MAP kinase p38 alpha 297 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 207.32 | Molecular Weight (Monoisotopic): 207.1735 | AlogP: 1.69 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.90 | Molecular Species: BASE | HBA: 1 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 12.66 | CX LogP: 1.47 | CX LogD: -0.95 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.48 | Np Likeness Score: 0.08 |
References
| 1. Nichols C, Ng J, Keshu A, Kelly G, Conte MR, Marber MS, Fraternali F, De Nicola GF.. (2020) Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1β-IL1R and p38α-TAB1 Complexes., 63 (14): [PMID:32543856] [10.1021/acs.jmedchem.0c00403] |
Source
Source(1):