ID: ALA3682417
Chembl Id: CHEMBL3682417
PubChem CID: 56970294
Max Phase: Preclinical
Molecular Formula: C27H29ClN4O2
Molecular Weight: 477.01
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(CCl)NCCC[C@H](NC(=O)c1cccc(-c2ccccc2)c1)C(=O)NCc1ccccc1
Standard InChI: InChI=1S/C27H29ClN4O2/c28-18-25(29)30-16-8-15-24(27(34)31-19-20-9-3-1-4-10-20)32-26(33)23-14-7-13-22(17-23)21-11-5-2-6-12-21/h1-7,9-14,17,24H,8,15-16,18-19H2,(H2,29,30)(H,31,34)(H,32,33)/t24-/m0/s1
Standard InChI Key: WLVRKBWUFKPAQU-DEOSSOPVSA-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: 477.01 | Molecular Weight (Monoisotopic): 476.1979 | AlogP: 4.35 | #Rotatable Bonds: 11 |
| 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: 3.79 | CX LogD: 1.61 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.14 | Np Likeness Score: -0.65 |
| 1. (2015) Therapeutic compositions and methods, |
Source(1):
