ID: ALA32766
Chembl Id: CHEMBL32766
PubChem CID: 10742114
Max Phase: Preclinical
Molecular Formula: C30H28N2O2
Molecular Weight: 448.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NC1CCN(Cc2ccc3ccccc3c2)CC1)C1c2ccccc2Oc2ccccc21
Standard InChI: InChI=1S/C30H28N2O2/c33-30(29-25-9-3-5-11-27(25)34-28-12-6-4-10-26(28)29)31-24-15-17-32(18-16-24)20-21-13-14-22-7-1-2-8-23(22)19-21/h1-14,19,24,29H,15-18,20H2,(H,31,33)
Standard InChI Key: KBWHPZXDEAFLDF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 448.57 | Molecular Weight (Monoisotopic): 448.2151 | AlogP: 5.86 | #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: 8.63 | CX LogP: 4.97 | CX LogD: 3.72 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.43 | Np Likeness Score: -0.81 |
| 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] |
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