ID: ALA2141664
Chembl Id: CHEMBL2141664
PubChem CID: 54663771
Max Phase: Preclinical
Molecular Formula: C26H25ClN4O4
Molecular Weight: 492.96
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N1[C@@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1ccccc1Cl
Standard InChI: InChI=1S/C26H25ClN4O4/c1-15(33)31-23-19(13-30-22(23)9-8-18(26(30)35)16-6-4-10-28-11-16)20(14-32)24(31)25(34)29-12-17-5-2-3-7-21(17)27/h2-11,19-20,23-24,32H,12-14H2,1H3,(H,29,34)/t19-,20-,23+,24-/m1/s1
Standard InChI Key: BQTASLHKJPGCBM-MYSJAJEPSA-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: 492.96 | Molecular Weight (Monoisotopic): 492.1564 | AlogP: 2.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.53 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.73 | CX Basic pKa: 4.41 | CX LogP: 0.14 | CX LogD: 0.14 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.57 | Np Likeness Score: -0.67 |
| 1. PubChem BioAssay data set, |
Source(1):
