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Anticancer agent 95

CAT: 0931-T83074-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T83074-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
853302-91-7
Target
Others
Related Pathways
Others
Bioactivity
Quinazolinone Compound 95, also known as Compound 24, exhibits anticancer properties [1].
Smiles
O=C(C1=CC=C(C=C1)C)N(CCCN)C(C(=O)N(C)C)C2=NC=3C=C(Cl)C=CC3C(=O)N2CC=4C=CC=CC4
Molecular Formula
C30H32ClN5O3
Molecular Weight
546.06
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Anticancer agent 95
CAS Number853302-91-7
PubChem CID11272772
IUPAC NameN-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-(dimethylamino)-2-oxoethyl]-4-methylbenzamide
Molecular FormulaC30H32ClN5O3
Molecular Weight546.1
XLogP3.7
Topological Polar Surface Area99.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count39
Formal Charge0
Complexity897
SMILES
CC1=CC=C(C=C1)C(=O)N(CCCN)C(C2=NC3=C(C=CC(=C3)Cl)C(=O)N2CC4=CC=CC=C4)C(=O)N(C)C
InChI
InChI=1S/C30H32ClN5O3/c1-20-10-12-22(13-11-20)28(37)35(17-7-16-32)26(30(39)34(2)3)27-33-25-18-23(31)14-15-24(25)29(38)36(27)19-21-8-5-4-6-9-21/h4-6,8-15,18,26H,7,16-17,19,32H2,1-3H3
InChIKey
POONXXSQQOXHCC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Anticancer agent 95
CAS: 853302-91-7
CID: 11272772
Formula: C30H32ClN5O3
MW: 546.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight546.1
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass545.2193676
Monoisotopic Mass545.2193676
Topological Polar Surface Area99.3 Ų
Heavy Atom Count39
Formal Charge0
Complexity897
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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