Basic information
- CAS
546102-60-7- Standard SMILES
O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc(Br)ccc3c21- InChIKey
NMFKDDRQSNVETB-UHFFFAOYSA-N- Molecular formula
- C20H10BrN3O2
- Average molar mass
- 404.2 g/mol
- Monoisotopic mass
- 402.99563866
Overview
Cyclin-Dependent Kinase 4 Inhibitor is any agent that inhibits the serine/threonine kinase cyclin-dependent kinase 4 (CDK4).
Names & identifiers
- Preferred name
- Cdk4 Inhibitor
- IUPAC
- 6-bromo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
- English name
- Cdk4 Inhibitor
- Molecular formula
- C20H10BrN3O2
- Molecular weight
- 404.22
Names & synonyms
Cdk4 InhibitorDTXSID004162086-bromo-3,13,23-triazahexacyclo(14.7.0.0^(2,10).0^(4,9).0^(11,15).0^(17,22))tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione6-bromo-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dioneRefChem:1081301DTXCID30367057Cyclin-Dependent Kinase 4 Inhibitor546102-60-7Cd4k Inhibitor2-Bromo-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dioneK00024Indolocarbazole deriv. 4(d)
Show more names
5H-Indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione, 2-bromo-12,13-dihydro-
CDK4/6-IN-18XZ73ATU8W7K00024 (cdk4 inhibitor)6-bromo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dioneK-000242-Bromo-12,13-dihydro-5H-indolo(2,3-a)pyrrolo(3,4-C)carbazole-5,7(6H)-dione5H-Indolo(2,3-a)pyrrolo(3,4-C)carbazole-5,7(6H)-dione, 2-bromo-12,13-dihydro-Cd4kInhibitor
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 657
Physicochemical properties
- Density
- 1.864 · 1.864±0.06 g/cm3(Predicted)
- solubility
- 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; Ethanol: 0.25 mg/ml
- form
- A crystalline solid
- pka
- 10.27 · 10.27±0.20(Predicted)
- FDA UNII
- 73 ATU8W7 · XZ73ATU8W7
- UNSPSC Code
- 12352209 · 12352209
- NACRES
- 28 · NA.28
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Warning
- Hazard statements
- 351 · H351-H361fd
- Precautionary statements
- 201 · P201-P202-P280-P308+P313-P405-P501
- WGK Germany
- 2 · WGK 2
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Repr · Carc. 2Repr. 2
Safety & regulation
GHS classification
GHS Classification
Warning
H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesCarc. 2 (100%)
Safety data
- wgk
- WGK 2
- Signal word
- Warning
- Symbol(GHS)
- GHS08
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H351-H361fd
- Hazard Classifications
- Carc. 2Repr. 2
- Precautionary statements
- P201-P202-P280-P308+P313-P405-P501
Chemistry & industry
Applications
UsesCd4k Inhibitor acts as a cell permeable, asymmetrical indolocarbazole that exhibits antiproliferative activity blocking cyclin D1/Cdk4.
Suppliers6 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
BOC Sciences16314854226 · [email protected]
ChemeGen 中国18818260767 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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