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KRpep-2d

CAT: 0957-S8499-03Size: 25 mgDry Ice: YesHazardous: No
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CAT#:0957-S8499-03Size:25 mg
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Description
KRpep-2d is a K-Ras (G12D) selective inhibitory cyclic peptide with selectivity against wild-type (WT) K-Ras and the K-Ras (G12C) mutant. The IC50 value is 1.6 nM.
CAS Number
2098181-84-9
Target
Ras
Activity
Apoptosis
Molecular Formula
C108H182N44O25S2
Storage Conditions
2 years -80 in solvent

Chemical Information

KRpep-2d
CAS Number2098181-84-9
PubChem CID171921207
IUPAC Name2-[8-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-29-butan-2-yl-26-(hydroxymethyl)-23,32-bis[(4-hydroxyphenyl)methyl]-35-(2-methylpropyl)-2,10,13,19,22,25,28,31,34,37-decaoxo-11-propan-2-yl-5,6-dithia-1,9,12,18,21,24,27,30,33,36-decazatricyclo[36.3.0.014,18]hentetracontan-20-yl]acetic acid
Molecular FormulaC70H107N19O18S2
Molecular Weight1566.8
XLogP-1
Topological Polar Surface Area652
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count22
Rotatable Bond Count25
Heavy Atom Count109
Formal Charge0
Complexity3190
SMILES
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(CSSCCC(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N1)CC4=CC=C(C=C4)O)CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N)C(C)C)CC(=O)O)CC5=CC=C(C=C5)O)CO
InChI
InChI=1S/C70H107N19O18S2/c1-7-38(6)56-67(106)84-49(34-90)62(101)81-46(31-39-16-20-41(91)21-17-39)60(99)83-48(33-54(94)95)68(107)89-28-11-15-52(89)65(104)86-55(37(4)5)66(105)85-50(63(102)79-44(13-9-26-77-70(74)75)58(97)78-43(57(71)96)12-8-25-76-69(72)73)35-109-108-29-24-53(93)88-27-10-14-51(88)64(103)82-45(30-36(2)3)59(98)80-47(61(100)87-56)32-40-18-22-42(92)23-19-40/h16-23,36-38,43-52,55-56,90-92H,7-15,24-35H2,1-6H3,(H2,71,96)(H,78,97)(H,79,102)(H,80,98)(H,81,101)(H,82,103)(H,83,99)(H,84,106)(H,85,105)(H,86,104)(H,87,100)(H,94,95)(H4,72,73,76)(H4,74,75,77)
InChIKey
BRMWVJFKEUFXOU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of KRpep-2d
CAS: 2098181-84-9
CID: 171921207
Formula: C70H107N19O18S2
MW: 1566.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1566.8
XLogP3-1
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count22
Rotatable Bond Count25
Exact Mass1565.74828999
Monoisotopic Mass1565.74828999
Topological Polar Surface Area652 Ų
Heavy Atom Count109
Formal Charge0
Complexity3190
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count13
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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