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CAS 1125593-20-5 1-(4-(4-(2-(isopropylsulfonyl)phenylamino)-1H-pyrrolo[2,3-b]pyridin-6-ylamino)-3-methoxyphenyl)piperidin-4-ol molecular structure lightbox
CAS RN: 1125593-20-5

1-(4-(4-(2-(isopropylsulfonyl)phenylamino)-1H-pyrrolo[2,3-b]pyridin-6-ylamino)-3-methoxyphenyl)piperidin-4-ol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260312 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1125593-20-5
  • Purity/Analytical Methods: >99.0%
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1125593-20-5 / 1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]piperidin-4-ol

Mps1-IN-1 | 1-(4-(4-(2-(Isopropylsulfonyl)phenylamino)-1H-pyrrolo[2,3-b]pyridin-6-ylamino)-3-methoxyphenyl)piperidin-4-ol | 1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]piperidin-4-ol

Standard CAS: 1125593-20-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1125593-20-5
Multi CAS
No
Molecular Formula
C28H33N5O4S
Molecular Weight
535.700000
Exact Mass
535.225326
SMILES
CC(C)S(=O)(=O)C1=CC=CC=C1NC2=CC(=NC3=C2C=CN3)NC4=C(C=C(C=C4)N5CCC(CC5)O)OC
InChI
InChI=1S/C28H33N5O4S/c1-18(2)38(35,36)26-7-5-4-6-23(26)30-24-17-27(32-28-21(24)10-13-29-28)31-22-9-8-19(16-25(22)37-3)33-14-11-20(34)12-15-33/h4-10,13,16-18,20,34H,11-12,14-15H2,1-3H3,(H3,29,30,31,32)
InChIKey
NMJMRSQTDLRCRQ-UHFFFAOYSA-N
Synonyms
Mps1-IN-1 1-(4-(4-(2-(Isopropylsulfonyl)phenylamino)-1H-pyrrolo[2,3-b]pyridin-6-ylamino)-3-methoxyphenyl)piperidin-4-ol 1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]piperidin-4-ol MFCD22124489 1-(4-((4-((2-(isopropylsulfonyl)phenyl)amino)-1H-pyrrolo[2,3-b]pyridin-6-yl)amino)-3-methoxyphenyl)piperidin-4-ol

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
21
Fraction Csp3
0.32
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
4
Molar refractivity
151.87
TPSA
119.58

LogP / Solubility

WLOGP
5.2
MLOGP
4.62
XLogP3
5.3
Consensus LogP
5.04
Log S (ESOL)
-6.32
Class (ESOL)
Insoluble
Log S (Ali)
-7.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.42
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.29

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5

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