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ID: ALA4448446
Max Phase: Preclinical
Molecular Formula: C20H24ClN7O2
Molecular Weight: 429.91
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc(C(=O)Nc2cc(-c3cnn(CCCN4CCNCC4)c3)ccc2Cl)co1
Standard InChI: InChI=1S/C20H24ClN7O2/c21-16-3-2-14(10-17(16)25-19(29)18-13-30-20(22)26-18)15-11-24-28(12-15)7-1-6-27-8-4-23-5-9-27/h2-3,10-13,23H,1,4-9H2,(H2,22,26)(H,25,29)
Standard InChI Key: WBOCBXTXGMPBTG-UHFFFAOYSA-N
Associated Targets(Human)
PAICS Tchem Multifunctional protein ADE2 (310 Activities)
MDA-MB-231 (73002 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 429.91 | Molecular Weight (Monoisotopic): 429.1680 | AlogP: 2.32 | #Rotatable Bonds: 7 |
| Polar Surface Area: 114.24 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.93 | CX Basic pKa: 9.31 | CX LogP: 1.47 | CX LogD: -0.43 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: -2.01 |
References
| 1. (2018) Oxazole derivatives for use in the treatment of cancer, |
Source
Source(1):