CAS RN: 1112968-42-9
MRX-I
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS1112968-42-9
- Purity/Analytical Methods: >99.0%
1112968-42-9 / (5S)-5-[(1,2-oxazol-3-ylamino)methyl]-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-2-one
Contezolid | MRX-I | MRX-1
Basic Information
CAS
1112968-42-9
Multi CAS
Yes
Molecular Formula
C18H15F3N4O4
Molecular Weight
408.300000
Exact Mass
408.104539
SMILES
C1CN(C=CC1=O)C2=C(C=C(C(=C2F)F)N3C[C@@H](OC3=O)CNC4=NOC=C4)F
InChI
InChI=1S/C18H15F3N4O4/c19-12-7-13(15(20)16(21)17(12)24-4-1-10(26)2-5-24)25-9-11(29-18(25)27)8-22-14-3-6-28-23-14/h1,3-4,6-7,11H,2,5,8-9H2,(H,22,23)/t11-/m0/s1
InChIKey
SULYVXZZUMRQAX-NSHDSACASA-N
Synonyms
Contezolid
MRX-I
MRX-1
B669M62ELP
4(1H)-Pyridinone, 2,3-dihydro-1-(2,3,6-trifluoro-4-((5S)-5-((3-isoxazolylamino)methyl)-2-oxo-3-oxazolidinyl)phenyl)-
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
11
Fraction Csp3
0.28
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
95.03
TPSA
87.91
LogP / Solubility
WLOGP
2.82
MLOGP
2.51
XLogP3
2
Consensus LogP
2.44
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.26
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.21
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
3.5
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