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ID: ALA4578668
Max Phase: Preclinical
Molecular Formula: C19H21ClN6O2
Molecular Weight: 400.87
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nn(C2CCNCC2)cc1-c1ccc(Cl)c(NC(=O)c2coc(N)n2)c1
Standard InChI: InChI=1S/C19H21ClN6O2/c1-11-14(9-26(25-11)13-4-6-22-7-5-13)12-2-3-15(20)16(8-12)23-18(27)17-10-28-19(21)24-17/h2-3,8-10,13,22H,4-7H2,1H3,(H2,21,24)(H,23,27)
Standard InChI Key: AXCQKAODSALYEA-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: 400.87 | Molecular Weight (Monoisotopic): 400.1415 | AlogP: 3.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 111.00 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.93 | CX Basic pKa: 10.12 | CX LogP: 1.70 | CX LogD: -0.91 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.62 | Np Likeness Score: -1.33 |
References
| 1. (2018) Oxazole derivatives for use in the treatment of cancer, |
Source
Source(1):