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CAS 134846-93-8 GASTRIC INHIBITORY POLYPEPTIDE (1-30) AMIDE (PORCINE) molecular structure lightbox
CAS RN: 134846-93-8

GASTRIC INHIBITORY POLYPEPTIDE (1-30) AMIDE (PORCINE)

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  • Product code: starshine_CAS134846-93-8
  • Purity/Analytical Methods: >99.0%
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134846-93-8 / (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

Standard CAS: 134846-93-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
134846-93-8
Multi CAS
No
Molecular Formula
C162H245N41O47S
Molecular Weight
3551.000000
Exact Mass
3549.779580
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC6=CC=C(C=C6)O)N
InChI
InChI=1S/C162H245N41O47S/c1-18-82(10)129(203-156(245)118(78-205)197-147(236)109(69-92-45-49-95(208)50-46-92)189-152(241)116(74-127(220)221)194-155(244)117(77-204)198-160(249)131(84(12)20-3)202-154(243)111(68-90-36-25-22-26-37-90)195-161(250)132(88(16)206)199-123(213)76-175-138(227)102(54-58-124(214)215)180-134(223)85(13)176-137(226)97(165)66-91-43-47-94(207)48-44-91)158(247)178-87(15)136(225)182-106(59-63-251-17)143(232)193-114(72-125(216)217)150(239)183-100(41-30-32-61-164)144(233)201-130(83(11)19-2)159(248)186-101(42-33-62-173-162(171)172)139(228)184-104(52-56-120(167)210)141(230)185-105(53-57-121(168)211)142(231)192-115(73-126(218)219)151(240)190-110(67-89-34-23-21-24-35-89)153(242)200-128(81(8)9)157(246)196-113(71-122(169)212)149(238)191-112(70-93-75-174-98-39-28-27-38-96(93)98)148(237)188-108(65-80(6)7)146(235)187-107(64-79(4)5)145(234)177-86(14)135(224)181-103(51-55-119(166)209)140(229)179-99(133(170)222)40-29-31-60-163/h21-28,34-39,43-50,75,79-88,97,99-118,128-132,174,204-208H,18-20,29-33,40-42,51-74,76-78,163-165H2,1-17H3,(H2,166,209)(H2,167,210)(H2,168,211)(H2,169,212)(H2,170,222)(H,175,227)(H,176,226)(H,177,234)(H,178,247)(H,179,229)(H,180,223)(H,181,224)(H,182,225)(H,183,239)(H,184,228)(H,185,230)(H,186,248)(H,187,235)(H,188,237)(H,189,241)(H,190,240)(H,191,238)(H,192,231)(H,193,232)(H,194,244)(H,195,250)(H,196,246)(H,197,236)(H,198,249)(H,199,213)(H,200,242)(H,201,233)(H,202,243)(H,203,245)(H,214,215)(H,216,217)(H,218,219)(H,220,221)(H4,171,172,173)/t82-,83-,84-,85-,86-,87-,88+,97-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,128-,129-,130-,131-,132-/m0/s1
InChIKey
RXKIQZMMRLNJEJ-HHXLJNLWSA-N

Computed Properties

Structural Parameters

Heavy atom count
251
Aromatic heavy atom count
33
Fraction Csp3
0.56
Rotatable bonds
118
H-bond acceptors
48
H-bond donors
50
Molar refractivity
905.83
TPSA
1465.45

LogP / Solubility

WLOGP
-11.86
MLOGP
-10.03
XLogP3
-12.5
Consensus LogP
-11.46
Log S (ESOL)
-6.7
Class (ESOL)
Insoluble
Log S (Ali)
-20.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-27.06
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)
-32.8

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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