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CAS 304642-91-9 Flagelin22 molecular structure lightbox
CAS RN: 304642-91-9

Flagelin22

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260227 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS304642-91-9
  • Purity/Analytical Methods: >99.0%
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304642-91-9 / (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

Standard CAS: 304642-91-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
304642-91-9
Multi CAS
Yes
Molecular Formula
C93H162N32O34
Molecular Weight
2272.500000
Exact Mass
2271.193120
InChI
InChI=1S/C93H162N32O34/c1-14-42(7)69(89(156)110-47(12)91(158)159)123-79(146)53(24-26-63(97)131)116-81(148)54(30-40(3)4)111-65(133)35-105-72(139)44(9)107-73(140)45(10)108-80(147)57(33-67(135)136)119-84(151)58(34-68(137)138)118-76(143)50(20-16-17-27-94)113-74(141)46(11)109-85(152)60(38-127)121-83(150)56(32-64(98)132)120-90(157)70(43(8)15-2)124-78(145)52(22-19-29-104-93(101)102)115-86(153)59(37-126)112-66(134)36-106-88(155)71(48(13)129)125-87(154)61(39-128)122-82(149)55(31-41(5)6)117-77(144)51(21-18-28-103-92(99)100)114-75(142)49(95)23-25-62(96)130/h40-61,69-71,126-129H,14-39,94-95H2,1-13H3,(H2,96,130)(H2,97,131)(H2,98,132)(H,105,139)(H,106,155)(H,107,140)(H,108,147)(H,109,152)(H,110,156)(H,111,133)(H,112,134)(H,113,141)(H,114,142)(H,115,153)(H,116,148)(H,117,144)(H,118,143)(H,119,151)(H,120,157)(H,121,150)(H,122,149)(H,123,146)(H,124,145)(H,125,154)(H,135,136)(H,137,138)(H,158,159)(H4,99,100,103)(H4,101,102,104)/t42-,43-,44-,45-,46-,47-,48+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,69-,70-,71-/m0/s1
InChIKey
APMFZSYJLNYAAU-SRQOELEMSA-N

Computed Properties

Structural Parameters

Heavy atom count
159
Fraction Csp3
0.69
Rotatable bonds
79
H-bond acceptors
35
H-bond donors
39
Molar refractivity
558.15
TPSA
1109.03

LogP / Solubility

WLOGP
-16.53
MLOGP
-14.29
XLogP3
-17.3
Consensus LogP
-16.04
Log S (ESOL)
1.7
Class (ESOL)
Highly soluble
Log S (Ali)
-6.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.2
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)
-28.32

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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