CAS RN: 1217471-51-6
FTI 276 trifluoroacetate salt
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1217471-51-6
- Purity/Analytical Methods: >99.0%
1217471-51-6 / (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
Basic Information
CAS
1217471-51-6
Multi CAS
No
Molecular Formula
C23H28F3N3O5S2
Molecular Weight
547.600000
Exact Mass
547.142248
SMILES
CSCC[C@@H](C(=O)O)NC(=O)C1=C(C=C(C=C1)NC[C@H](CS)N)C2=CC=CC=C2.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C21H27N3O3S2.C2HF3O2/c1-29-10-9-19(21(26)27)24-20(25)17-8-7-16(23-12-15(22)13-28)11-18(17)14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-8,11,15,19,23,28H,9-10,12-13,22H2,1H3,(H,24,25)(H,26,27);(H,6,7)/t15-,19+;/m1./s1
InChIKey
IAVHISGQCODLHL-WSCVZUBPSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
11
H-bond acceptors
7
H-bond donors
6
Molar refractivity
137.78
TPSA
141.75
LogP / Solubility
WLOGP
3.59
MLOGP
3.2
XLogP3
3.59
Consensus LogP
3.46
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.52
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.51
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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