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AZD-5991 Racemate

CAT: 0127-BUP21544-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP21544-01Size:1 mg
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CAS Number
2143010-83-5
Synonyms
(Rac) -AZD-5991 , AZD5991 Racemate
MDL Number
MFCD31807622
Smiles
O=C(O)C1=C2C=3C=CC(Cl)=C(C=4C(=NN(C4C)C)CSCC5=NN(C(=C5)CSC=6C=C(OCCC2)C=7C=CC=CC7C6)C)C3N1C

Chemical Information

17-Chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentaazaheptacyclo(27.7.1.14,7.011,15.016,21.020,24.030,35)octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid

AZD-5991 is under investigation in clinical trial NCT03218683 (Study of AZD5991 in Relapsed or Refractory Haematologic Malignancies.).

CAS Number2143010-83-5
PubChem CID131634760
IUPAC Name17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid
Molecular FormulaC35H34ClN5O3S2
Molecular Weight672.3
XLogP6.8
Topological Polar Surface Area138
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Heavy Atom Count46
Formal Charge0
Complexity1060
SMILES
CC1=C2C(=NN1C)CSCC3=NN(C(=C3)CSC4=CC5=CC=CC=C5C(=C4)OCCCC6=C(N(C7=C6C=CC(=C27)Cl)C)C(=O)O)C
InChI
InChI=1S/C35H34ClN5O3S2/c1-20-31-29(38-40(20)3)19-45-17-22-15-23(41(4)37-22)18-46-24-14-21-8-5-6-9-25(21)30(16-24)44-13-7-10-26-27-11-12-28(36)32(31)33(27)39(2)34(26)35(42)43/h5-6,8-9,11-12,14-16H,7,10,13,17-19H2,1-4H3,(H,42,43)
InChIKey
KBQCEQAXHPIRTF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 17-Chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentaazaheptacyclo(27.7.1.14,7.011,15.016,21.020,24.030,35)octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid
CAS: 2143010-83-5
CID: 131634760
Formula: C35H34ClN5O3S2
MW: 672.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight672.3
XLogP36.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Exact Mass671.1791600
Monoisotopic Mass671.1791600
Topological Polar Surface Area138 Ų
Heavy Atom Count46
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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