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ID: ALA4518584
Max Phase: Preclinical
Molecular Formula: C16H17ClN6O2
Molecular Weight: 360.81
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNCCn1cc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1
Standard InChI: InChI=1S/C16H17ClN6O2/c1-19-4-5-23-8-11(7-20-23)10-2-3-12(17)13(6-10)21-15(24)14-9-25-16(18)22-14/h2-3,6-9,19H,4-5H2,1H3,(H2,18,22)(H,21,24)
Standard InChI Key: LYWCZAUYNZESHK-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: 360.81 | Molecular Weight (Monoisotopic): 360.1102 | AlogP: 2.25 | #Rotatable Bonds: 6 |
| 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: 9.74 | CX LogP: 1.56 | CX LogD: -0.72 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: -1.90 |
References
| 1. (2018) Oxazole derivatives for use in the treatment of cancer, |
Source
Source(1):