ID: ALA5316214
Max Phase: Preclinical
Molecular Formula: C9H18N2O2
Molecular Weight: 186.25
Associated Items:
Canonical SMILES: CNC(=O)[C@H](CC(C)C)NC(C)=O
Standard InChI: InChI=1S/C9H18N2O2/c1-6(2)5-8(9(13)10-4)11-7(3)12/h6,8H,5H2,1-4H3,(H,10,13)(H,11,12)/t8-/m0/s1
Standard InChI Key: GFQFFCFJVLJXRY-QMMMGPOBSA-N
Molfile:
RDKit 2D
13 12 0 0 1 0 0 0 0 0999 V2000
0.3582 0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0689 0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3583 0.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3582 -0.6136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0629 1.4391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7834 0.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0709 0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0669 -1.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7715 1.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7834 0.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0669 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0649 -1.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7755 -0.6136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 1 0
1 4 1 1
2 5 1 0
2 6 2 0
3 7 1 0
4 8 1 0
5 9 1 0
7 10 1 0
7 11 1 0
8 12 1 0
8 13 2 0
M END| 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: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Disponibilita': No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | Riferimenti |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | Riferimenti |
|---|
| Molecular Weight: 186.25 | Molecular Weight (Monoisotopic): 186.1368 | AlogP: 0.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.20 | CX Basic pKa: ┄ | CX LogP: -0.09 | CX LogD: -0.09 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.66 | Np Likeness Score: -0.29 |
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Sorgente(1):