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CAS 1507930-54-2 TAT-Gap19 molecular structure lightbox
CAS RN: 1507930-54-2

TAT-Gap19

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251010 10mg In stock Shanghai Inquiry
Batchno.20251024 25mg In stock Shanghai Inquiry
Batchno.20251020 50mg Out of stock Inquiry
  • Product code: starshine_CAS1507930-54-2
  • Purity/Analytical Methods: >99.0%
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1507930-54-2 / (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

Standard CAS: 1507930-54-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1507930-54-2
Multi CAS
No
Molecular Formula
C119H212N46O26
Molecular Weight
2703.300000
Exact Mass
2702.671446
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C119H212N46O26/c1-5-67(3)93(111(188)160-78(34-14-20-56-124)100(177)152-77(33-13-19-55-123)106(183)163-88(65-69-28-8-7-9-29-69)110(187)162-87(113(190)191)35-15-21-57-125)165-109(186)86(48-51-92(170)171)161-112(189)94(68(4)6-2)164-108(185)85(47-50-90(128)168)159-99(176)76(32-12-18-54-122)151-101(178)79(37-23-59-142-115(131)132)154-103(180)81(39-25-61-144-117(135)136)155-104(181)82(40-26-62-145-118(137)138)157-107(184)84(46-49-89(127)167)158-105(182)83(41-27-63-146-119(139)140)156-102(179)80(38-24-60-143-116(133)134)153-98(175)75(31-11-17-53-121)150-97(174)74(30-10-16-52-120)149-96(173)73(36-22-58-141-114(129)130)148-91(169)66-147-95(172)72(126)64-70-42-44-71(166)45-43-70/h7-9,28-29,42-45,67-68,72-88,93-94,166H,5-6,10-27,30-41,46-66,120-126H2,1-4H3,(H2,127,167)(H2,128,168)(H,147,172)(H,148,169)(H,149,173)(H,150,174)(H,151,178)(H,152,177)(H,153,175)(H,154,180)(H,155,181)(H,156,179)(H,157,184)(H,158,182)(H,159,176)(H,160,188)(H,161,189)(H,162,187)(H,163,183)(H,164,185)(H,165,186)(H,170,171)(H,190,191)(H4,129,130,141)(H4,131,132,142)(H4,133,134,143)(H4,135,136,144)(H4,137,138,145)(H4,139,140,146)/t67-,68-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,93-,94-/m0/s1
InChIKey
ALNCFPIRTLVJPY-LJFAJSDSSA-N

Computed Properties

Structural Parameters

Heavy atom count
191
Aromatic heavy atom count
12
Fraction Csp3
0.66
Rotatable bonds
104
H-bond acceptors
37
H-bond donors
49
Molar refractivity
710.3
TPSA
1287.45

LogP / Solubility

WLOGP
-11.73
MLOGP
-10.02
XLogP3
-14.2
Consensus LogP
-11.98
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-13.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.98
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)
-27.54

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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