CAS RN: 1093108-50-9
AP-761
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- Product code: starshine_CAS1093108-50-9
- Purity/Analytical Methods: >99.0%
1093108-50-9 / 2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
BI-671800 | 5-Pyrimidineacetic acid, 4,6-bis(dimethylamino)-2-((4-((4-(trifluoromethyl)benzoyl)amino)phenyl)methyl)- | BI 671800
Basic Information
CAS
1093108-50-9
Multi CAS
No
Molecular Formula
C25H26F3N5O3
Molecular Weight
501.500000
Exact Mass
501.198774
SMILES
CN(C)C1=C(C(=NC(=N1)CC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(F)(F)F)N(C)C)CC(=O)O
InChI
InChI=1S/C25H26F3N5O3/c1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35)
InChIKey
XEOSTBFUCNZKGS-UHFFFAOYSA-N
Synonyms
BI-671800
5-Pyrimidineacetic acid, 4,6-bis(dimethylamino)-2-((4-((4-(trifluoromethyl)benzoyl)amino)phenyl)methyl)-
BI 671800
BI671800
721F767LHB
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.28
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
2
Molar refractivity
130.67
TPSA
98.66
LogP / Solubility
WLOGP
4.1
MLOGP
3.64
XLogP3
4.3
Consensus LogP
4.01
Log S (ESOL)
-5.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.28
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)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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![CAS 1093185-35-3 3-quinolinecarboxylic acid, 1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-[3-[[1-(6-amino-3,5-difluoro-2-pyridinyl)-3-carboxy-8-chloro-6-fluoro-1,4-dihydro-4-oxo-7-quinolinyl]amino]-2-hydroxypropoxy]-1-azetidinyl]-8- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1093185-35-3.gif)
