CAS RN: 1215010-55-1
DDD85646
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8 package records7 with current stock2 grade groups
- Product code: starshine_CAS1215010-55-1
- Purity/Analytical Methods: >99.0%
1215010-55-1 / 2,6-dichloro-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
Basic Information
CAS
1215010-55-1
Multi CAS
No
Molecular Formula
C21H24Cl2N6O2S
Molecular Weight
495.400000
Exact Mass
494.105851
SMILES
CC1=C(C(=NN1C)C)NS(=O)(=O)C2=C(C=C(C=C2Cl)C3=CC(=NC=C3)N4CCNCC4)Cl
InChI
InChI=1S/C21H24Cl2N6O2S/c1-13-20(14(2)28(3)26-13)27-32(30,31)21-17(22)10-16(11-18(21)23)15-4-5-25-19(12-15)29-8-6-24-7-9-29/h4-5,10-12,24,27H,6-9H2,1-3H3
InChIKey
XMBSZPZJLPTFMV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
17
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
2
Molar refractivity
128.27
TPSA
92.15
LogP / Solubility
WLOGP
3.62
MLOGP
3.22
XLogP3
3.2
Consensus LogP
3.35
Log S (ESOL)
-5.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.48
Class (SILICOS-IT)
Insoluble
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)
-3.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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