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CAS 1116743-46-4 SAR125844 molecular structure lightbox
CAS RN: 1116743-46-4

SAR125844

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  • Product code: starshine_CAS1116743-46-4
  • Purity/Analytical Methods: >99.0%
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1116743-46-4 / 1-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea

SAR125844 | SAR-125844 | XH93U6NIJE

Standard CAS: 1116743-46-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1116743-46-4
Multi CAS
No
Molecular Formula
C25H23FN8O2S2
Molecular Weight
550.600000
Exact Mass
550.136943
SMILES
C1COCCN1CCNC(=O)NC2=NC3=C(S2)C=C(C=C3)SC4=NN=C5N4N=C(C=C5)C6=CC=C(C=C6)F
InChI
InChI=1S/C25H23FN8O2S2/c26-17-3-1-16(2-4-17)19-7-8-22-30-31-25(34(22)32-19)37-18-5-6-20-21(15-18)38-24(28-20)29-23(35)27-9-10-33-11-13-36-14-12-33/h1-8,15H,9-14H2,(H2,27,28,29,35)
InChIKey
ODIUNTQOXRXOIV-UHFFFAOYSA-N
Synonyms
SAR125844 SAR-125844 XH93U6NIJE SAR 125844 Urea, N-[6-[[6-(4-fluorophenyl)-1,2,4-triazolo[4,3-b]pyridazin-3-yl]thio]-2-benzothiazolyl]-N'-[2-(4-morpholinyl)ethyl]-

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
24
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
2
Molar refractivity
144.2
TPSA
109.57

LogP / Solubility

WLOGP
4.15
MLOGP
3.69
XLogP3
3.4
Consensus LogP
3.75
Log S (ESOL)
-5.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.52
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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