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MC-Val-Cit-PAB-Ispinesib

CAT: 0931-T84703-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T84703-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1629737-40-1
Target
Others, Kinesin
Related Pathways
Others, Cytoskeletal Signaling
Bioactivity
MC-Val-Cit-PAB-Ispinesib (Compound 509) is a potent Eg5 inhibitor and a click chemistry reagent [1].
Smiles
[C@@H](N(C(=O)C1=CC=C(C)C=C1)CCCNC(OCC2=CC=C(NC([C@@H](NC([C@@H](NC(CCCCCN3C(=O)C=CC3=O)=O)[C@@H](C)C)=O)CCCNC(N)=O)=O)C=C2)=O)(C(C)C)C=4N(CC5=CC=CC=C5)C(=O)C=6C(N4)=CC(Cl)=CC6
Molecular Formula
C59H71ClN10O10
Molecular Weight
1115.71
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

MC-Val-Cit-PAB-Ispinesib
CAS Number1629737-40-1
PubChem CID117609304
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate
Molecular FormulaC59H71ClN10O10
Molecular Weight1115.7
XLogP6.5
Topological Polar Surface Area271
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count29
Heavy Atom Count80
Formal Charge0
Complexity2170
SMILES
CC1=CC=C(C=C1)C(=O)N(CCCNC(=O)OCC2=CC=C(C=C2)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN3C(=O)C=CC3=O)[C@@H](C4=NC5=C(C=CC(=C5)Cl)C(=O)N4CC6=CC=CC=C6)C(C)C
InChI
InChI=1S/C59H71ClN10O10/c1-37(2)51(67-48(71)17-10-7-11-32-68-49(72)28-29-50(68)73)55(75)66-46(16-12-30-62-58(61)78)54(74)64-44-25-20-41(21-26-44)36-80-59(79)63-31-13-33-69(56(76)42-22-18-39(5)19-23-42)52(38(3)4)53-65-47-34-43(60)24-27-45(47)57(77)70(53)35-40-14-8-6-9-15-40/h6,8-9,14-15,18-29,34,37-38,46,51-52H,7,10-13,16-17,30-33,35-36H2,1-5H3,(H,63,79)(H,64,74)(H,66,75)(H,67,71)(H3,61,62,78)/t46-,51-,52+/m0/s1
InChIKey
HIVIYIANVWSPBA-FUJQAITOSA-N
Chemical Structure
2D Structure
2D structure of MC-Val-Cit-PAB-Ispinesib
CAS: 1629737-40-1
CID: 117609304
Formula: C59H71ClN10O10
MW: 1115.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1115.7
XLogP36.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count29
Exact Mass1114.5043162
Monoisotopic Mass1114.5043162
Topological Polar Surface Area271 Ų
Heavy Atom Count80
Formal Charge0
Complexity2170
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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BA4217-5MC-Val-Cit-PAB-Ispinesib
BA2366-250MC-Val-Cit-PAB
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BA2503-10Mc-Val-Cit-PAB-Cl
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