CAS RN: 1093119-54-0
MKC3946
Product Availability
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4 package records2 with current stock3 grade groups
- Product code: starshine_CAS1093119-54-0
- Purity/Analytical Methods: >99.0%
1093119-54-0 / 2-hydroxy-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]naphthalene-1-carbaldehyde
MKC3946 | MKC-3946 | 2-hydroxy-6-(5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl)-1-naphthaldehyde
Basic Information
CAS
1093119-54-0
Multi CAS
No
Molecular Formula
C21H20N2O3S
Molecular Weight
380.500000
Exact Mass
380.119464
SMILES
CN1CCN(CC1)C(=O)C2=CC=C(S2)C3=CC4=C(C=C3)C(=C(C=C4)O)C=O
InChI
InChI=1S/C21H20N2O3S/c1-22-8-10-23(11-9-22)21(26)20-7-6-19(27-20)15-2-4-16-14(12-15)3-5-18(25)17(16)13-24/h2-7,12-13,25H,8-11H2,1H3
InChIKey
IVQVBMWPWPTSNO-UHFFFAOYSA-N
Synonyms
MKC3946
MKC-3946
2-hydroxy-6-(5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl)-1-naphthaldehyde
2-hydroxy-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]naphthalene-1-carbaldehyde
US8614253, 33-3
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
107.71
TPSA
60.85
LogP / Solubility
WLOGP
3.47
MLOGP
3.08
XLogP3
3.8
Consensus LogP
3.45
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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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)
