| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5200680
Max Phase: Preclinical
Molecular Formula: C50H53F3N8O9
Molecular Weight: 967.01
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2C2CCN(CCOCCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1
Standard InChI: InChI=1S/C50H53F3N8O9/c1-30(2)33-8-7-31(3)40(27-33)70-49-55-18-15-37(57-49)45-44(32-9-11-34(12-10-32)50(51,52)53)56-29-60(45)35-16-20-59(21-17-35)22-24-68-26-25-67-23-19-54-42(63)28-69-39-6-4-5-36-43(39)48(66)61(47(36)65)38-13-14-41(62)58-46(38)64/h4-12,15,18,27,29-30,35,38H,13-14,16-17,19-26,28H2,1-3H3,(H,54,63)(H,58,62,64)
Standard InChI Key: JNAQDGFRVGMPDL-UHFFFAOYSA-N
Associated Targets(Human)
Cereblon/Bromodomain-containing protein 4 275 Activities
MM1.S 1111 Activities
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Protein cereblon/Bromodomain-containing protein 2 2 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Protein cereblon/Bromodomain-containing protein 3 2 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 967.01 | Molecular Weight (Monoisotopic): 966.3888 | AlogP: 6.52 | #Rotatable Bonds: 19 |
| Polar Surface Area: 196.41 | Molecular Species: BASE | HBA: 14 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 9.00 | CX LogP: 5.47 | CX LogD: 3.86 |
| Aromatic Rings: 5 | Heavy Atoms: 70 | QED Weighted: 0.07 | Np Likeness Score: -1.05 |
References
| 1. Divakaran A, Scholtz CR, Zahid H, Lin W, Griffith EC, Lee RE, Chen T, Harki DA, Pomerantz WCK.. (2022) Development of an N-Terminal BRD4 Bromodomain-Targeted Degrader., 13 (10.0): [PMID:36262390] [10.1021/acsmedchemlett.2c00300] |
Source
Source(1):