| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270987
Max Phase: Preclinical
Molecular Formula: C22H23ClN2O3
Molecular Weight: 398.89
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)OC(C)C)cc1
Standard InChI: InChI=1S/C22H23ClN2O3/c1-13(2)28-22(26)25-11-10-17-18-12-15(23)6-9-19(18)24-20(17)21(25)14-4-7-16(27-3)8-5-14/h4-9,12-13,21,24H,10-11H2,1-3H3
Standard InChI Key: NMZOKXMPGYEHCJ-UHFFFAOYSA-N
Associated Targets(Human)
MOLM-13 2241 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: 398.89 | Molecular Weight (Monoisotopic): 398.1397 | AlogP: 5.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.82 | CX LogD: 4.82 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: -0.61 |
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):