| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5186003
Max Phase: Preclinical
Molecular Formula: C41H47N9O7
Molecular Weight: 777.88
Associated Items:
Representations
Canonical SMILES: CN1C(=O)CCC(N2C(=O)c3ccc(N4CCN(C(=O)C5CCN(c6ccc(NC(=O)N7CCN(C(=O)c8cccn8C)CC7)cc6)CC5)CC4)cc3C2=O)C1=O
Standard InChI: InChI=1S/C41H47N9O7/c1-43-15-3-4-33(43)40(56)48-22-24-49(25-23-48)41(57)42-28-5-7-29(8-6-28)45-16-13-27(14-17-45)36(52)47-20-18-46(19-21-47)30-9-10-31-32(26-30)38(54)50(37(31)53)34-11-12-35(51)44(2)39(34)55/h3-10,15,26-27,34H,11-14,16-25H2,1-2H3,(H,42,57)
Standard InChI Key: ASKJHBKUQBPBGG-UHFFFAOYSA-N
Associated Targets(Human)
Cereblon/Hematopoietic prostaglandin D synthase 53 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: 777.88 | Molecular Weight (Monoisotopic): 777.3598 | AlogP: 2.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 159.13 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 16 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.92 | CX Basic pKa: 5.04 | CX LogP: 1.30 | CX LogD: 1.30 |
| Aromatic Rings: 3 | Heavy Atoms: 57 | QED Weighted: 0.37 | Np Likeness Score: -1.28 |
References
| 1. 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] |
Source
Source(1):