| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5289415
Max Phase: Preclinical
Molecular Formula: C26H27N3O2S
Molecular Weight: 445.59
Associated Items:
Representations
Canonical SMILES: COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)C(=S)N23)cc1
Standard InChI: InChI=1S/C26H27N3O2S/c1-31-18-13-11-16(12-14-18)24-23-20(19-9-5-6-10-21(19)27-23)15-22-25(30)28(26(32)29(22)24)17-7-3-2-4-8-17/h5-6,9-14,17,22,24,27H,2-4,7-8,15H2,1H3/t22-,24+/m1/s1
Standard InChI Key: CHBSFJVFMYDDOV-VWNXMTODSA-N
Associated Targets(Human)
Dihydroorotate dehydrogenase 2737 Activities
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 |
|---|
Properties
| Molecular Weight: 445.59 | Molecular Weight (Monoisotopic): 445.1824 | AlogP: 4.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.86 | CX Basic pKa: | CX LogP: 5.31 | CX LogD: 5.31 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.58 | Np Likeness Score: -0.34 |
References
| 1. Baiazitov RY, Qi H, Arasu T, Lennox W, Cao L, Weetall M, Furia B, Zhuo J, Choi S, Kim MJ, Sheedy J, Davis T, Moon YC.. (2022) SAR studies toward discovery of emvododstat (PTC299), a potent dihydroorotate dehydrogenase (DHODH) inhibitor., 244 [PMID:36242990] [10.1016/j.ejmech.2022.114826] |
Source
Source(1):