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CAS 400827-46-5 TAK 599 molecular structure lightbox
CAS RN: 400827-46-5

TAK 599

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10 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251207 100mg Out of stock Inquiry
Batchno.20250714 10mg Out of stock Inquiry
Batchno.20260629 1mg In stock Shanghai Inquiry
Batchno.20260327 250mg Out of stock Inquiry
Batchno.20250621 25mg Out of stock Inquiry
Batchno.20250719 50mg Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260421 10mg In stock Shanghai, Shandong, Chongqing Inquiry
Batchno.20260128 250mg In stock Shanghai, Shandong, Guangdong, Hebei Inquiry
Batchno.20250805 50mg In stock Shanghai, Shandong, Hebei Inquiry
Batchno.20260410 5mg In stock Shandong, Guangdong, Chongqing Inquiry
  • Product code: starshine_CAS400827-46-5
  • Purity/Analytical Methods: >99.0%
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400827-46-5 / acetic acid;(6R,7R)-7-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Standard CAS: 400827-46-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
400827-46-5
Multi CAS
Yes
Molecular Formula
C24H25N8O10PS4
Molecular Weight
744.700000
Exact Mass
744.031411
InChI
InChI=1S/C22H21N8O8PS4.C2H4O2/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10;1-2(3)4/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37);1H3,(H,3,4)/b26-13-;/t14-,19-;/m1./s1
InChIKey
UGHHNQFYEVOFIV-VRDMTWHKSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
11
H-bond acceptors
15
H-bond donors
5
Molar refractivity
168.69
TPSA
260.54

LogP / Solubility

WLOGP
-0.02
MLOGP
0.04
XLogP3
-0.02
Consensus LogP
0.0000
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.8
Class (SILICOS-IT)
Slightly soluble

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)
-7.28

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
6

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