ID: ALA4174525
Chembl Id: CHEMBL4174525
PubChem CID: 145952339
Max Phase: Preclinical
Molecular Formula: C22H19N3O5
Molecular Weight: 405.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C#CCOC(=O)CC1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3ccn(C)n3)cc21
Standard InChI: InChI=1S/C22H19N3O5/c1-4-10-28-19(26)13-16-15-12-14(17-8-9-25(3)24-17)6-7-18(15)30-21(23)20(16)22(27)29-11-5-2/h1-2,6-9,12,16H,10-11,13,23H2,3H3
Standard InChI Key: FSDCNNMKTJJSQA-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: 405.41 | Molecular Weight (Monoisotopic): 405.1325 | AlogP: 1.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 105.67 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.17 | CX LogP: 2.24 | CX LogD: 2.24 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.57 | Np Likeness Score: -0.93 |
| 1. Bian T, Chandagirikoppal Vijendra K, Wang Y, Meacham A, Hati S, Cogle CR, Sun H, Xing C.. (2018) Exploring the Structure-Activity Relationship and Mechanism of a Chromene Scaffold (CXL Series) for Its Selective Antiproliferative Activity toward Multidrug-Resistant Cancer Cells., 61 (15): [PMID:29995404] [10.1021/acs.jmedchem.8b00813] |
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