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CAS 1659305-78-8 YAP-TEAD Inhibitor 1 molecular structure lightbox
CAS RN: 1659305-78-8

YAP-TEAD Inhibitor 1

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Batchno.20260601 1mg / 5mg / 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1659305-78-8
  • Purity/Analytical Methods: >99.0%
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1659305-78-8 / (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

Standard CAS: 1659305-78-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1659305-78-8
Multi CAS
No
Molecular Formula
C93H144ClN23O21S2
Molecular Weight
2019.900000
Exact Mass
2018.003709
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

Computed Properties

Structural Parameters

Heavy atom count
140
Aromatic heavy atom count
12
Fraction Csp3
0.66
Rotatable bonds
39
H-bond acceptors
25
H-bond donors
21
Molar refractivity
522.15
TPSA
674.1

LogP / Solubility

WLOGP
-2.03
MLOGP
-1.57
XLogP3
-0.9
Consensus LogP
-1.5
Log S (ESOL)
-8.58
Class (ESOL)
Insoluble
Log S (Ali)
-14.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.79
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-16.48

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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