CAS RN: 252017-04-2
AZD7545
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10 package records9 with current stock4 grade groups
- Product code: starshine_CAS252017-04-2
- Purity/Analytical Methods: >99.0%
252017-04-2 / 4-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N,N-dimethylbenzamide
Basic Information
CAS
252017-04-2
Multi CAS
No
Molecular Formula
C19H18ClF3N2O5S
Molecular Weight
478.900000
Exact Mass
478.057705
SMILES
CC(C(=O)NC1=C(C=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N(C)C)Cl)(C(F)(F)F)O
InChI
InChI=1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)
InChIKey
DTDZLJHKVNTQGZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
106.67
TPSA
103.78
LogP / Solubility
WLOGP
3.13
MLOGP
2.78
XLogP3
2.7
Consensus LogP
2.87
Log S (ESOL)
-4.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.97
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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