![CAS 136676-91-0 S-(+)-1-[(4-(Dimethylamino)-3-methylphenyl)methyl]-5-(diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid hydrate di(trifluoroacetate) salt molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/136676-91-0.gif)
CAS RN: 136676-91-0
S-(+)-1-[(4-(Dimethylamino)-3-methylphenyl)methyl]-5-(diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid hydrate di(trifluoroacetate) salt
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS136676-91-0
- Purity/Analytical Methods: >99.0%
136676-91-0 / (6S)-1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
Basic Information
CAS
136676-91-0
Multi CAS
No
Molecular Formula
C35H34F6N4O7
Molecular Weight
736.700000
Exact Mass
736.233168
SMILES
CC1=C(C=CC(=C1)CN2C=NC3=C2C[C@H](N(C3)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O)N(C)C.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C31H32N4O3.2C2HF3O2/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24;2*3-2(4,5)1(6)7/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38);2*(H,6,7)/t28-;;/m0../s1
InChIKey
GPKQIEZLHVGJQH-ZXVJYWQYSA-N
Computed Properties
Structural Parameters
Heavy atom count
52
Aromatic heavy atom count
23
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
3
Molar refractivity
174.62
TPSA
153.27
LogP / Solubility
WLOGP
5.74
MLOGP
5.12
XLogP3
5.74
Consensus LogP
5.53
Log S (ESOL)
-7.89
Class (ESOL)
Insoluble
Log S (Ali)
-9.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.05
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)
-3.14
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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