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ID: ALA4167314
Max Phase: Preclinical
Molecular Formula: C22H19N3O5
Molecular Weight: 405.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCOC(=O)CC1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3cnn(C)c3)cc21
Standard InChI: InChI=1S/C22H19N3O5/c1-4-8-28-19(26)11-17-16-10-14(15-12-24-25(3)13-15)6-7-18(16)30-21(23)20(17)22(27)29-9-5-2/h1-2,6-7,10,12-13,17H,8-9,11,23H2,3H3
Standard InChI Key: NHSIUZUXAMTREQ-UHFFFAOYSA-N
Associated Targets(Human)
HL60/MX2 68 Activities
HL-60 67320 Activities
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NCI/ADR-RES 33767 Activities
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OVCAR-8 47708 Activities
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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: 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: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.83 | CX LogP: 1.86 | CX LogD: 1.86 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.57 | Np Likeness Score: -0.92 |
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):