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YAP-TEAD-IN-1

CAT: 0931-TP2160-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-TP2160-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1659305-78-8
Target
Others, YAP
Related Pathways
Others, Stem Cells
Bioactivity
YAP-TEAD-IN-1 is a competitive inhibitor of YAP–TEAD interaction (IC50: 25 nM) and exhibits higher binding affinity to TEAD1 (Kd: 15 nM) compared to YAP (50-171) (Kd: 40 nM) .
Smiles
[H][C@@]12CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC2=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(N)=O)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(C)=O)C(C)C
Molecular Formula
C93H144ClN23O21S2
Molecular Weight
2019.89
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

YAP-TEAD Inhibitor 1
CAS Number1659305-78-8
PubChem CID118714486
IUPAC Name(4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15S,21R,24S,27S,30S,33S)-15-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(3-chlorophenyl)propanoyl]amino]-6-(4-aminobutyl)-24-benzyl-3-butyl-9-(3-carbamimidamidopropyl)-27-(hydroxymethyl)-30-methyl-12-(2-methylpropyl)-2,5,8,11,14,23,26,29,32-nonaoxo-18,19-dithia-1,4,7,10,13,22,25,28,31-nonazabicyclo[31.3.0]hexatriacontane-21-carbonyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid
Molecular FormulaC93H144ClN23O21S2
Molecular Weight2019.9
XLogP-0.9
Topological Polar Surface Area725
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count26
Rotatable Bond Count40
Heavy Atom Count140
Formal Charge0
Complexity4240
SMILES
CCCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CCCNC(=N)N)CC(C)C)NC(=O)[C@H](CC3=CC(=CC=C3)Cl)NC(=O)[C@@H]4CCCN4C(=O)[C@H](C(C)C)NC(=O)C)C(=O)N[C@@H](CCCCN)C(=O)N5CCC[C@H]5C(=O)N6CCC[C@H]6C(=O)N[C@@H](CCC(=O)O)C(=O)N)CC7=CC=CC=C7)CO)C
InChI
InChI=1S/C93H144ClN23O21S2/c1-8-9-27-63-89(135)114-41-19-31-70(114)86(132)101-54(6)77(123)112-68(50-118)84(130)110-66(48-56-23-11-10-12-24-56)83(129)113-69(85(131)108-64(29-14-16-39-96)90(136)117-44-22-34-73(117)91(137)115-42-20-32-71(115)87(133)103-59(76(97)122)35-36-74(120)121)51-140-139-45-37-62(80(126)109-65(46-52(2)3)81(127)105-61(30-18-40-100-93(98)99)78(124)104-60(79(125)107-63)28-13-15-38-95)106-82(128)67(49-57-25-17-26-58(94)47-57)111-88(134)72-33-21-43-116(72)92(138)75(53(4)5)102-55(7)119/h10-12,17,23-26,47,52-54,59-73,75,118H,8-9,13-16,18-22,27-46,48-51,95-96H2,1-7H3,(H2,97,122)(H,101,132)(H,102,119)(H,103,133)(H,104,124)(H,105,127)(H,106,128)(H,107,125)(H,108,131)(H,109,126)(H,110,130)(H,111,134)(H,112,123)(H,113,129)(H,120,121)(H4,98,99,100)/t54-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,75-/m0/s1
InChIKey
QRAZSFFSGBFSLJ-GUOWWYSESA-N
Chemical Structure
2D Structure
2D structure of YAP-TEAD Inhibitor 1
CAS: 1659305-78-8
CID: 118714486
Formula: C93H144ClN23O21S2
MW: 2019.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2019.9
XLogP3-0.9
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count26
Rotatable Bond Count40
Exact Mass2018.0037087
Monoisotopic Mass2018.0037087
Topological Polar Surface Area725 Ų
Heavy Atom Count140
Formal Charge0
Complexity4240
Isotope Atom Count0
Defined Atom Stereocenter Count17
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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