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ID: ALA4446674
Max Phase: Preclinical
Molecular Formula: C18H21ClN6O2
Molecular Weight: 388.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCNCCCn1cc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1
Standard InChI: InChI=1S/C18H21ClN6O2/c1-2-21-6-3-7-25-10-13(9-22-25)12-4-5-14(19)15(8-12)23-17(26)16-11-27-18(20)24-16/h4-5,8-11,21H,2-3,6-7H2,1H3,(H2,20,24)(H,23,26)
Standard InChI Key: WIFUSUFSILJYTH-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: 388.86 | Molecular Weight (Monoisotopic): 388.1415 | AlogP: 3.03 | #Rotatable Bonds: 8 |
| 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: 10.46 | CX LogP: 1.98 | CX LogD: -0.86 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -1.97 |
References
| 1. (2018) Oxazole derivatives for use in the treatment of cancer, |
Source
Source(1):