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CAS 1857417-10-7 MI-538 molecular structure lightbox
CAS RN: 1857417-10-7

MI-538

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260520 1mg / 5mg / 50mg Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS1857417-10-7
  • Purity/Analytical Methods: >99.0%
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1857417-10-7 / 6-hydroxy-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

Standard CAS: 1857417-10-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1857417-10-7
Multi CAS
No
Molecular Formula
C27H25F3N8OS
Molecular Weight
566.600000
Exact Mass
566.182413
SMILES
C1CN(CCC1NC2=C3C=C(SC3=NC=N2)CC(F)(F)F)CC4=C(C=C5C(=C4)C=C(N5CC6=CNN=C6)C#N)O
InChI
InChI=1S/C27H25F3N8OS/c28-27(29,30)9-21-7-22-25(32-15-33-26(22)40-21)36-19-1-3-37(4-2-19)14-18-5-17-6-20(10-31)38(23(17)8-24(18)39)13-16-11-34-35-12-16/h5-8,11-12,15,19,39H,1-4,9,13-14H2,(H,34,35)(H,32,33,36)
InChIKey
QXLJOBRSTCFLMC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
23
Fraction Csp3
0.33
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
3
Molar refractivity
145.1
TPSA
118.68

LogP / Solubility

WLOGP
5.18
MLOGP
4.6
XLogP3
5
Consensus LogP
4.93
Log S (ESOL)
-6.58
Class (ESOL)
Insoluble
Log S (Ali)
-7.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.48
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)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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