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CAS 1204707-73-2 N-[2-[[(2,3-Difluorophenyl)methyl]thio]-6-[[(1S,2R)-2,3-dihydroxy-1-methylpropyl]amino]-4-pyrimidinyl]-1-azetidinesulfonamide molecular structure lightbox
CAS RN: 1204707-73-2

N-[2-[[(2,3-Difluorophenyl)methyl]thio]-6-[[(1S,2R)-2,3-dihydroxy-1-methylpropyl]amino]-4-pyrimidinyl]-1-azetidinesulfonamide

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Batchno.20250319 10mg / 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1204707-73-2
  • Purity/Analytical Methods: >99.0%
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1204707-73-2 / N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2S,3R)-3,4-dihydroxybutan-2-yl]amino]pyrimidin-4-yl]azetidine-1-sulfonamide

SRT3190 | N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2S,3R)-3,4-dihydroxybutan-2-yl]amino]pyrimidin-4-yl]azetidine-1-sulfonamide | N-[2-[[(2,3-Difluorophenyl)methyl]thio]-6-[[(1S,2R)-2,3-dihydroxy-1-methylpropyl]amino]-4-pyrimidinyl]-1-azetidinesulfonamide

Standard CAS: 1204707-73-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1204707-73-2
Multi CAS
Yes
Molecular Formula
C18H23F2N5O4S2
Molecular Weight
475.500000
Exact Mass
475.115953
SMILES
C[C@@H]([C@H](CO)O)NC1=CC(=NC(=N1)SCC2=C(C(=CC=C2)F)F)NS(=O)(=O)N3CCC3
InChI
InChI=1S/C18H23F2N5O4S2/c1-11(14(27)9-26)21-15-8-16(24-31(28,29)25-6-3-7-25)23-18(22-15)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,26-27H,3,6-7,9-10H2,1H3,(H2,21,22,23,24)/t11-,14-/m0/s1
InChIKey
QVKPEMXUBULFBM-FZMZJTMJSA-N
Synonyms
SRT3190 N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2S,3R)-3,4-dihydroxybutan-2-yl]amino]pyrimidin-4-yl]azetidine-1-sulfonamide N-[2-[[(2,3-Difluorophenyl)methyl]thio]-6-[[(1S,2R)-2,3-dihydroxy-1-methylpropyl]amino]-4-pyrimidinyl]-1-azetidinesulfonamide C18H23F2N5O4S2 Thiopyrimidine-1

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
4
Molar refractivity
112.86
TPSA
127.68

LogP / Solubility

WLOGP
1.56
MLOGP
1.41
XLogP3
2.1
Consensus LogP
1.69
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.25
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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