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CAS 1222186-26-6 GO-203 molecular structure lightbox
CAS RN: 1222186-26-6

GO-203

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  • Product code: starshine_CAS1222186-26-6
  • Purity/Analytical Methods: >99.0%
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1222186-26-6 / (2R)-4-amino-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

Standard CAS: 1222186-26-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1222186-26-6
Multi CAS
No
Molecular Formula
C89H171F3N52O21S2
Molecular Weight
2426.800000
Exact Mass
2425.330488
SMILES
C(CCN)C[C@H](C(=O)N[C@H](CC(=O)N)C(=O)O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CS)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@@H](CS)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](CCCNC(=N)N)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](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C87H170N52O19S2.C2HF3O2/c88-28-2-1-15-44(71(152)137-56(76(157)158)40-60(91)141)126-63(144)46(17-5-31-116-79(96)97)133-70(151)53(24-12-38-123-86(110)111)135-74(155)57(41-159)139-73(154)55(26-27-59(90)140)136-75(156)58(42-160)138-72(153)54(25-13-39-124-87(112)113)134-69(150)52(23-11-37-122-85(108)109)132-68(149)51(22-10-36-121-84(106)107)131-67(148)50(21-9-35-120-83(104)105)130-66(147)49(20-8-34-119-82(102)103)129-65(146)48(19-7-33-118-81(100)101)128-64(145)47(18-6-32-117-80(98)99)127-62(143)45(16-4-30-115-78(94)95)125-61(142)43(89)14-3-29-114-77(92)93;3-2(4,5)1(6)7/h43-58,159-160H,1-42,88-89H2,(H2,90,140)(H2,91,141)(H,125,142)(H,126,144)(H,127,143)(H,128,145)(H,129,146)(H,130,147)(H,131,148)(H,132,149)(H,133,151)(H,134,150)(H,135,155)(H,136,156)(H,137,152)(H,138,153)(H,139,154)(H,157,158)(H4,92,93,114)(H4,94,95,115)(H4,96,97,116)(H4,98,99,117)(H4,100,101,118)(H4,102,103,119)(H4,104,105,120)(H4,106,107,121)(H4,108,109,122)(H4,110,111,123)(H4,112,113,124);(H,6,7)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-;/m1./s1
InChIKey
WIUOAIBLROIIFP-BHDSHVNUSA-N

Computed Properties

Structural Parameters

Heavy atom count
167
Fraction Csp3
0.66
Rotatable bonds
86
H-bond acceptors
34
H-bond donors
56
Molar refractivity
611.77
TPSA
1330.22

LogP / Solubility

WLOGP
-17.67
MLOGP
-15.28
XLogP3
-17.67
Consensus LogP
-16.87
Log S (ESOL)
1.92
Class (ESOL)
Highly soluble
Log S (Ali)
-6.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.09
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)
-30.07

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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