| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5265907
Max Phase: Preclinical
Molecular Formula: C38H39ClN8O7S
Molecular Weight: 787.30
Associated Items:
Representations
Canonical SMILES: COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)C2C(C)=C(C(=O)NCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)SC2n2c(C)nnc21
Standard InChI: InChI=1S/C38H39ClN8O7S/c1-19-29-31(21-10-12-22(39)13-11-21)42-25(18-28(49)54-3)33-45-44-20(2)46(33)38(29)55-32(19)35(51)41-17-6-4-5-16-40-24-9-7-8-23-30(24)37(53)47(36(23)52)26-14-15-27(48)43-34(26)50/h7-13,25-26,29,38,40H,4-6,14-18H2,1-3H3,(H,41,51)(H,43,48,50)/t25-,26?,29?,38?/m0/s1
Standard InChI Key: IDARIWAGDYECAC-PKUGWCMISA-N
Associated Targets(Human)
Cereblon/Bromodomain-containing protein 4 275 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: 787.30 | Molecular Weight (Monoisotopic): 786.2351 | AlogP: 4.28 | #Rotatable Bonds: 12 |
| Polar Surface Area: 194.05 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 4.52 | CX LogP: 2.35 | CX LogD: 2.35 |
| Aromatic Rings: 3 | Heavy Atoms: 55 | QED Weighted: 0.13 | Np Likeness Score: -0.64 |
References
| 1. Tang P, Zhang J, Liu J, Chiang CM, Ouyang L.. (2021) Targeting Bromodomain and Extraterminal Proteins for Drug Discovery: From Current Progress to Technological Development., 64 (5.0): [PMID:33616410] [10.1021/acs.jmedchem.0c01487] |
Source
Source(1):