| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5196409
Max Phase: Preclinical
Molecular Formula: C22H20ClF5N6O3
Molecular Weight: 546.88
Associated Items:
Representations
Canonical SMILES: CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Nc4c(F)cccc4Cl)nn(C)c3c2F)c1=O
Standard InChI: InChI=1S/C22H20ClF5N6O3/c1-4-33-15(9-35)30-34(21(33)36)13-8-14(37-10(2)22(26,27)28)16-19(17(13)25)32(3)31-20(16)29-18-11(23)6-5-7-12(18)24/h5-8,10,35H,4,9H2,1-3H3,(H,29,31)/t10-/m0/s1
Standard InChI Key: VOYMSPRNXRQCCN-JTQLQIEISA-N
Associated Targets(Human)
Dihydroorotate dehydrogenase 2737 Activities
MOLM-13 2241 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: | 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 |
|---|
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: 546.88 | Molecular Weight (Monoisotopic): 546.1206 | AlogP: 4.44 | #Rotatable Bonds: 7 |
| Polar Surface Area: 99.13 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.76 | CX Basic pKa: 1.81 | CX LogP: 4.67 | CX LogD: 4.67 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.33 | Np Likeness Score: -1.13 |
References
| 1. Sabnis RW.. (2022) Indazole and Benzoisoxazole Compounds as Dihydroorotate Dehydrogenase Inhibitors for Treating Acute Myelogenous Leukemia., 13 (5.0): [PMID:35586439] [10.1021/acsmedchemlett.2c00150] |
Source
Source(1):