| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4176850
Max Phase: Preclinical
Molecular Formula: C25H21N3O6
Molecular Weight: 459.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCOC(=O)CC1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3ccnc(NC(C)=O)c3)cc21
Standard InChI: InChI=1S/C25H21N3O6/c1-4-10-32-22(30)14-19-18-12-16(17-8-9-27-21(13-17)28-15(3)29)6-7-20(18)34-24(26)23(19)25(31)33-11-5-2/h1-2,6-9,12-13,19H,10-11,14,26H2,3H3,(H,27,28,29)
Standard InChI Key: WBWJCLQZAFRHTH-UHFFFAOYSA-N
Associated Targets(Human)
HL60/MX2 68 Activities
HL-60 67320 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 459.46 | Molecular Weight (Monoisotopic): 459.1430 | AlogP: 2.10 | #Rotatable Bonds: 7 |
| Polar Surface Area: 129.84 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.13 | CX Basic pKa: 4.14 | CX LogP: 2.04 | CX LogD: 2.04 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.48 | Np Likeness Score: -0.56 |
References
| 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] |
Source
Source(1):