| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5076100
Max Phase: Preclinical
Molecular Formula: C40H38N8O7
Molecular Weight: 742.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CCC(N2C(=O)c3cccc(N4CCN(C(=O)C5CCN(c6ccc(NC(=O)c7cnc(Oc8ccccc8)nc7)cc6)CC5)CC4)c3C2=O)C(=O)N1
Standard InChI: InChI=1S/C40H38N8O7/c49-33-14-13-32(36(51)44-33)48-38(53)30-7-4-8-31(34(30)39(48)54)46-19-21-47(22-20-46)37(52)25-15-17-45(18-16-25)28-11-9-27(10-12-28)43-35(50)26-23-41-40(42-24-26)55-29-5-2-1-3-6-29/h1-12,23-25,32H,13-22H2,(H,43,50)(H,44,49,51)
Standard InChI Key: KQNXUQJGOJWQGL-UHFFFAOYSA-N
Associated Targets(Human)
Cereblon/Hematopoietic prostaglandin D synthase 53 Activities
Hematopoietic prostaglandin D synthase 658 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 742.79 | Molecular Weight (Monoisotopic): 742.2863 | AlogP: 3.49 | #Rotatable Bonds: 8 |
| Polar Surface Area: 174.45 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 5.10 | CX LogP: 2.92 | CX LogD: 2.92 |
| Aromatic Rings: 4 | Heavy Atoms: 55 | QED Weighted: 0.25 | Np Likeness Score: -1.27 |
References
| 1. Yokoo H, Shibata N, Endo A, Ito T, Yanase Y, Murakami Y, Fujii K, Hamamura K, Saeki Y, Naito M, Aritake K, Demizu Y.. (2021) Discovery of a Highly Potent and Selective Degrader Targeting Hematopoietic Prostaglandin D Synthase via In Silico Design., 64 (21.0): [PMID:34652145] [10.1021/acs.jmedchem.1c01206] |
| 2. Murakami Y, Osawa H, Kurohara T, Yanase Y, Ito T, Yokoo H, Shibata N, Naito M, Aritake K, Demizu Y.. (2022) Structure-activity relationship study of PROTACs against hematopoietic prostaglandin D2 synthase., 13 (12.0): [PMID:36561070] [10.1039/d2md00284a] |
| 3. Osawa H, Kurohara T, Ito T, Shibata N, Demizu Y.. (2023) CRBN ligand expansion for hematopoietic prostaglandin D2 synthase (H-PGDS) targeting PROTAC design and their in vitro ADME profiles., 84 [PMID:37018877] [10.1016/j.bmc.2023.117259] |
Source
Source(1):