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CAS 105737-62-0 CGP 20712 A molecular structure lightbox
CAS RN: 105737-62-0

CGP 20712 A

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250222 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS105737-62-0
  • Purity/Analytical Methods: >99.0%
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105737-62-0 / 2-hydroxy-5-[2-[[2-hydroxy-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propyl]amino]ethoxy]benzamide;methanesulfonic acid

CGP 20712A | CNU8DA2K9J | 2-HYDROXY-5-(2-((2-HYDROXY-3-(4-(1-METHYL-4-(TRIFLUOROMETHYL)-1H-IMIDAZOL-2-YL)PHENOXY)PROPYL)AMINO)ETHOXY)BENZAMIDE METHANESULFONATE (1:1)

Standard CAS: 105737-62-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
105737-62-0
Multi CAS
Yes
Molecular Formula
C24H29F3N4O8S
Molecular Weight
590.600000
Exact Mass
590.165820
SMILES
CN1C=C(N=C1C2=CC=C(C=C2)OCC(CNCCOC3=CC(=C(C=C3)O)C(=O)N)O)C(F)(F)F.CS(=O)(=O)O
InChI
InChI=1S/C23H25F3N4O5.CH4O3S/c1-30-12-20(23(24,25)26)29-22(30)14-2-4-16(5-3-14)35-13-15(31)11-28-8-9-34-17-6-7-19(32)18(10-17)21(27)33;1-5(2,3)4/h2-7,10,12,15,28,31-32H,8-9,11,13H2,1H3,(H2,27,33);1H3,(H,2,3,4)
InChIKey
VFPOVCXWKBYDNF-UHFFFAOYSA-N
Synonyms
CGP 20712A CNU8DA2K9J 2-HYDROXY-5-(2-((2-HYDROXY-3-(4-(1-METHYL-4-(TRIFLUOROMETHYL)-1H-IMIDAZOL-2-YL)PHENOXY)PROPYL)AMINO)ETHOXY)BENZAMIDE METHANESULFONATE (1:1) BENZAMIDE, 2-HYDROXY-5-(2-((2-HYDROXY-3-(4-(1-METHYL-4-(TRIFLUOROMETHYL)-1H-IMIDAZOL-2-YL)PHENOXY)PROPYL)AMINO)ETHOXY)-, MONOMETHANESULFONATE (SALT) Benzamide, 2-hydroxy-5-(2-((2-hydroxy-3-(4-(1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl)phenoxy)propyl)amino)ethoxy]-, monomethanesulfonate (salt)

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
17
Fraction Csp3
0.33
Rotatable bonds
11
H-bond acceptors
10
H-bond donors
5
Molar refractivity
137.61
TPSA
186.23

LogP / Solubility

WLOGP
1.82
MLOGP
1.65
XLogP3
1.82
Consensus LogP
1.76
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.33
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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