CAS RN: 1247018-19-4
FGTI-2734
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS1247018-19-4
- Purity/Analytical Methods: >99.0%
1247018-19-4 / N-[2-[4-cyano-2-fluoro-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-N-(cyclohexylmethyl)pyridine-2-sulfonamide
Basic Information
CAS
1247018-19-4
Multi CAS
No
Molecular Formula
C26H31FN6O2S
Molecular Weight
510.600000
Exact Mass
510.221324
SMILES
CN1C=NC=C1CN(CCN(CC2CCCCC2)S(=O)(=O)C3=CC=CC=N3)C4=C(C=C(C=C4)C#N)F
InChI
InChI=1S/C26H31FN6O2S/c1-31-20-29-17-23(31)19-32(25-11-10-22(16-28)15-24(25)27)13-14-33(18-21-7-3-2-4-8-21)36(34,35)26-9-5-6-12-30-26/h5-6,9-12,15,17,20-21H,2-4,7-8,13-14,18-19H2,1H3
InChIKey
BXNRVJLIEMQDOL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
17
Fraction Csp3
0.42
Rotatable bonds
10
H-bond acceptors
7
Molar refractivity
134.94
TPSA
95.12
LogP / Solubility
WLOGP
4.1
MLOGP
3.65
XLogP3
4
Consensus LogP
3.92
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.59
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)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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