ID: ALA459465
Chembl Id: CHEMBL459465
PubChem CID: 44561335
Max Phase: Preclinical
Molecular Formula: C24H35N5
Molecular Weight: 393.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc2c(NC3CCCCCC3)nc(N3CCC(N4CCCC4)CC3)nc2c1
Standard InChI: InChI=1S/C24H35N5/c1-2-4-10-19(9-3-1)25-23-21-11-5-6-12-22(21)26-24(27-23)29-17-13-20(14-18-29)28-15-7-8-16-28/h5-6,11-12,19-20H,1-4,7-10,13-18H2,(H,25,26,27)
Standard InChI Key: YMTWKVMKEKTPAU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 393.58 | Molecular Weight (Monoisotopic): 393.2892 | AlogP: 4.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 44.29 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.65 | CX LogP: 4.96 | CX LogD: 2.69 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.75 | Np Likeness Score: -1.25 |
| 1. Yokoyama K, Ishikawa N, Igarashi S, Kawano N, Hattori K, Miyazaki T, Ogino S, Matsumoto Y, Takeuchi M, Ohta M.. (2008) Discovery of potent CCR4 antagonists: Synthesis and structure-activity relationship study of 2,4-diaminoquinazolines., 16 (14): [PMID:18539035] [10.1016/j.bmc.2008.05.036] |
Source(1):
