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CAS 85916-47-8 KATACALCIN molecular structure lightbox
CAS RN: 85916-47-8

KATACALCIN

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250711 500μg / 1mg / 5mg / 25mg Confirm by inquiry Shanghai, Shandong, Guangdong, Hebei Inquiry
  • Product code: starshine_CAS85916-47-8
  • Purity/Analytical Methods: >99.0%
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85916-47-8 / 5-[[1-[[1-[[1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-methoxy-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

Standard CAS: 85916-47-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
85916-47-8
Multi CAS
Yes
Molecular Formula
C97H154N34O36S2
Molecular Weight
2436.600000
Exact Mass
2436.073995
InChI
InChI=1S/C97H154N34O36S2/c1-43(2)29-55(119-83(154)60(36-72(143)144)123-86(157)62(39-132)127-87(158)63(40-133)126-79(150)52(21-27-168-7)113-75(146)48(98)32-70(139)140)81(152)115-51(18-20-69(137)138)77(148)114-49(13-9-23-108-96(102)103)76(147)122-59(35-71(141)142)84(155)120-56(30-46-37-106-41-110-46)82(153)117-53(14-10-24-109-97(104)105)93(163)130-25-12-16-65(130)89(160)124-57(31-47-38-107-42-111-47)85(156)128-73(44(3)4)90(161)129-92(167-6)91(162)118-54(22-28-169-8)94(164)131-26-11-15-64(131)88(159)116-50(17-19-66(99)134)78(149)121-58(33-67(100)135)80(151)112-45(5)74(145)125-61(95(165)166)34-68(101)136/h37-38,41-45,48-65,73,92,132-133H,9-36,39-40,98H2,1-8H3,(H2,99,134)(H2,100,135)(H2,101,136)(H,106,110)(H,107,111)(H,112,151)(H,113,146)(H,114,148)(H,115,152)(H,116,159)(H,117,153)(H,118,162)(H,119,154)(H,120,155)(H,121,149)(H,122,147)(H,123,157)(H,124,160)(H,125,145)(H,126,150)(H,127,158)(H,128,156)(H,129,161)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,165,166)(H4,102,103,108)(H4,104,105,109)/t45-,48-,49?,50-,51?,52?,53-,54-,55?,56?,57-,58-,59?,60-,61-,62-,63?,64-,65-,73-,92-/m0/s1
InChIKey
BOARIOLZPFSAQJ-NQSKQZERSA-N

Computed Properties

Structural Parameters

Heavy atom count
169
Aromatic heavy atom count
10
Fraction Csp3
0.63
Rotatable bonds
79
H-bond acceptors
38
H-bond donors
37
Molar refractivity
589.54
TPSA
1137.06

LogP / Solubility

WLOGP
-15.31
MLOGP
-13.21
XLogP3
-15.8
Consensus LogP
-14.77
Log S (ESOL)
-0.13
Class (ESOL)
Very soluble
Log S (Ali)
-8.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.27
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)
-28.46

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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