1. Primary Information
| English name: | BRD4 degrader AT1 |
| CAS No.: | 2098836-45-2 |
| Molecular formula: | C48H58ClN9O5S3 |
| Molecular weight: | 972.7 g/mol |
| SMILES: | CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)NCCCCCCSC(C)(C)C(C(=O)N4CC(CC4C(=O)NCC5=CC=C(C=C5)C6=C(N=CS6)C)O)NC(=O)C)C7=CC=C(C=C7)Cl)C |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 1mg | 98% | 1120 | -20°C | in stock | - |
| Kehua Intelligence | 5mg | 98% | 3040 | -20°C | in stock | - |
| Kehua Intelligence | 10mg | 98% | 4640 | -20°C | in stock | - |
| Kehua Intelligence | 25mg | 98% | 9600 | -20°C | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,4R)-1-[(2R)-2-acetamido-3-[6-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]hexylsulfanyl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
4.2 InChI
InChI=1S/C48H58ClN9O5S3/c1-27-29(3)66-47-40(27)41(33-16-18-35(49)19-17-33)54-37(44-56-55-30(4)58(44)47)23-39(61)50-20-10-8-9-11-21-65-48(6,7)43(53-31(5)59)46(63)57-25-36(60)22-38(57)45(62)51-24-32-12-14-34(15-13-32)42-28(2)52-26-64-42/h12-19,26,36-38,43,60H,8-11,20-25H2,1-7H3,(H,50,61)(H,51,62)(H,53,59)/t36-,37+,38+,43-/m1/s1
4.3 InChIKey
SQNZDYHMCMIGGV-TZPPCSJFSA-N
4.4 Canonical SMILES
CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)NCCCCCCSC(C)(C)C(C(=O)N4CC(CC4C(=O)NCC5=CC=C(C=C5)C6=C(N=CS6)C)O)NC(=O)C)C7=CC=C(C=C7)Cl)C
4.5 Isomeric SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCCCCCSC(C)(C)[C@@H](C(=O)N4C[C@@H](C[C@H]4C(=O)NCC5=CC=C(C=C5)C6=C(N=CS6)C)O)NC(=O)C)C7=CC=C(C=C7)Cl)C
