| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5197393
Max Phase: Preclinical
Molecular Formula: C21H17ClF5N5O4
Molecular Weight: 533.84
Associated Items:
Representations
Canonical SMILES: CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Nc4c(F)cccc4Cl)noc3c2F)c1=O
Standard InChI: InChI=1S/C21H17ClF5N5O4/c1-3-31-14(8-33)29-32(20(31)34)12-7-13(35-9(2)21(25,26)27)15-18(16(12)24)36-30-19(15)28-17-10(22)5-4-6-11(17)23/h4-7,9,33H,3,8H2,1-2H3,(H,28,30)/t9-/m0/s1
Standard InChI Key: WEAYBZJKBAGZHG-VIFPVBQESA-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 |
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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: 533.84 | Molecular Weight (Monoisotopic): 533.0889 | AlogP: 4.69 | #Rotatable Bonds: 7 |
| Polar Surface Area: 107.34 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.63 | CX Basic pKa: | CX LogP: 4.61 | CX LogD: 4.60 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | 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):