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ID: ALA4436195
Max Phase: Preclinical
Molecular Formula: C18H19ClN6O2
Molecular Weight: 386.84
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc(C(=O)Nc2cc(-c3cnn(C4CCCNC4)c3)ccc2Cl)co1
Standard InChI: InChI=1S/C18H19ClN6O2/c19-14-4-3-11(6-15(14)23-17(26)16-10-27-18(20)24-16)12-7-22-25(9-12)13-2-1-5-21-8-13/h3-4,6-7,9-10,13,21H,1-2,5,8H2,(H2,20,24)(H,23,26)
Standard InChI Key: NGNDVPWJZBCPIC-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: 386.84 | Molecular Weight (Monoisotopic): 386.1258 | AlogP: 2.95 | #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: 9.70 | CX LogP: 2.03 | CX LogD: -0.23 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: -1.54 |
References
| 1. (2018) Oxazole derivatives for use in the treatment of cancer, |
Source
Source(1):