ID: ALA285703
Chembl Id: CHEMBL285703
PubChem CID: 10695296
Max Phase: Preclinical
Molecular Formula: C30H40N2O2
Molecular Weight: 460.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NC1CCN(CC2CCCCCCCCC2)CC1)C1c2ccccc2Oc2ccccc21
Standard InChI: InChI=1S/C30H40N2O2/c33-30(29-25-14-8-10-16-27(25)34-28-17-11-9-15-26(28)29)31-24-18-20-32(21-19-24)22-23-12-6-4-2-1-3-5-7-13-23/h8-11,14-17,23-24,29H,1-7,12-13,18-22H2,(H,31,33)
Standard InChI Key: KELZXWMCYLASJE-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: 460.66 | Molecular Weight (Monoisotopic): 460.3090 | AlogP: 6.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.57 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.68 | CX LogP: 6.15 | CX LogD: 3.90 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.56 | Np Likeness Score: -0.71 |
| 1. Naya A, Sagara Y, Ohwaki K, Saeki T, Ichikawa D, Iwasawa Y, Noguchi K, Ohtake N.. (2001) Design, synthesis, and discovery of a novel CCR1 antagonist., 44 (9): [PMID:11311066] [10.1021/jm0004244] |
| 2. Maia M, Resende DISP, Durães F, Pinto MMM, Sousa E.. (2021) Xanthenes in Medicinal Chemistry - Synthetic strategies and biological activities., 210 [PMID:33310284] [10.1016/j.ejmech.2020.113085] |
Source(1):
