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CAS 1652561-87-9 SAH-SOS1A molecular structure lightbox
CAS RN: 1652561-87-9

SAH-SOS1A

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250828 500μg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1652561-87-9
  • Purity/Analytical Methods: >99.0%
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1652561-87-9 / 4-[[2-[[2-[[2-[[2-[[20-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-8-(2-amino-2-oxoethyl)-5-(1-hydroxyethyl)-11,20-dimethyl-2-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[2-[(3-amino-1-carboxy-3-oxopropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid

Standard CAS: 1652561-87-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1652561-87-9
Multi CAS
No
Molecular Formula
C100H159N27O28
Molecular Weight
2187.500000
Exact Mass
2187.188142
SMILES
CCC(C)C(C(=O)NC1(CCCC=CCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC(C)C)C(C)O)CC(=O)N)(C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CC(=O)N)C(=O)O)C)NC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C
InChI
InChI=1S/C100H159N27O28/c1-12-55(6)78(123-75(134)52-111-82(140)68(47-59-29-19-17-20-30-59)118-88(146)69(48-60-31-21-18-22-32-60)119-84(142)63(35-28-44-109-98(106)107)114-83(141)61(112-58(9)130)34-27-43-108-97(104)105)93(151)127-100(11)41-25-16-14-13-15-24-40-99(10,126-90(148)70(49-72(102)131)120-92(150)80(57(8)129)125-89(147)67(46-54(4)5)122-96(100)155)95(154)121-66(45-53(2)3)87(145)115-62(33-23-26-42-101)86(144)124-79(56(7)128)91(149)117-65(37-39-77(137)138)85(143)116-64(36-38-76(135)136)81(139)110-51-74(133)113-71(94(152)153)50-73(103)132/h13-14,17-22,29-32,53-57,61-71,78-80,128-129H,12,15-16,23-28,33-52,101H2,1-11H3,(H2,102,131)(H2,103,132)(H,110,139)(H,111,140)(H,112,130)(H,113,133)(H,114,141)(H,115,145)(H,116,143)(H,117,149)(H,118,146)(H,119,142)(H,120,150)(H,121,154)(H,122,155)(H,123,134)(H,124,144)(H,125,147)(H,126,148)(H,127,151)(H,135,136)(H,137,138)(H,152,153)(H4,104,105,108)(H4,106,107,109)/b14-13+/t55-,56+,57+,61-,62-,63-,64-,65-,66-,67?,68-,69-,70-,71-,78-,79-,80-,99-,100-/m0/s1
InChIKey
IVWNCFWBZZQNEM-BMWVZCILSA-N

Computed Properties

Structural Parameters

Heavy atom count
155
Aromatic heavy atom count
12
Fraction Csp3
0.61
Rotatable bonds
62
H-bond acceptors
28
H-bond donors
32
Molar refractivity
560.88
TPSA
912.16

LogP / Solubility

WLOGP
-6.71
MLOGP
-5.66
XLogP3
-5.1
Consensus LogP
-5.82
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-12.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.75
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)
-20.83

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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