ID: ALA3682415
Chembl Id: CHEMBL3682415
PubChem CID: 56970077
Max Phase: Preclinical
Molecular Formula: C21H25ClN4O2
Molecular Weight: 400.91
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(CCl)NCCC[C@H](NC(=O)c1ccccc1)C(=O)NCc1ccccc1
Standard InChI: InChI=1S/C21H25ClN4O2/c22-14-19(23)24-13-7-12-18(26-20(27)17-10-5-2-6-11-17)21(28)25-15-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2,(H2,23,24)(H,25,28)(H,26,27)/t18-/m0/s1
Standard InChI Key: UKLOIMAWYDJJGH-SFHVURJKSA-N
| 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: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 400.91 | Molecular Weight (Monoisotopic): 400.1666 | AlogP: 2.69 | #Rotatable Bonds: 10 |
| Polar Surface Area: 94.08 | Molecular Species: BASE | HBA: 3 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.96 | CX LogP: 2.14 | CX LogD: -0.04 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.21 | Np Likeness Score: -0.60 |
| 1. (2015) Therapeutic compositions and methods, |
Source(1):
