| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4569580
Max Phase: Preclinical
Molecular Formula: C20H22ClN7O3
Molecular Weight: 443.90
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1CN(C(=O)Cn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CCN1
Standard InChI: InChI=1S/C20H22ClN7O3/c1-12-8-27(5-4-23-12)18(29)10-28-9-14(7-24-28)13-2-3-15(21)16(6-13)25-19(30)17-11-31-20(22)26-17/h2-3,6-7,9,11-12,23H,4-5,8,10H2,1H3,(H2,22,26)(H,25,30)
Standard InChI Key: ODMHNYJDEWIBIX-UHFFFAOYSA-N
Associated Targets(Human)
PAICS Tchem Multifunctional protein ADE2 (310 Activities)
MDA-MB-231 (73002 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 443.90 | Molecular Weight (Monoisotopic): 443.1473 | AlogP: 1.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 131.31 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.93 | CX Basic pKa: 7.91 | CX LogP: 0.93 | CX LogD: 0.30 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.55 | Np Likeness Score: -1.91 |
References
| 1. (2018) Oxazole derivatives for use in the treatment of cancer, |
Source
Source(1):