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ID: ALA4578225
Max Phase: Preclinical
Molecular Formula: C17H17ClN6O2
Molecular Weight: 372.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc(C(=O)Nc2cc(-c3cnn(C4CCNC4)c3)ccc2Cl)co1
Standard InChI: InChI=1S/C17H17ClN6O2/c18-13-2-1-10(11-6-21-24(8-11)12-3-4-20-7-12)5-14(13)22-16(25)15-9-26-17(19)23-15/h1-2,5-6,8-9,12,20H,3-4,7H2,(H2,19,23)(H,22,25)
Standard InChI Key: JITORRZFPAICTP-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: 372.82 | Molecular Weight (Monoisotopic): 372.1102 | AlogP: 2.56 | #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: 10.56 | CX LogP: 1.51 | CX LogD: -1.39 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -1.59 |
References
| 1. (2018) Oxazole derivatives for use in the treatment of cancer, |
Source
Source(1):