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CAS 2079892-79-6 RORγt inhibitor 1 molecular structure lightbox
CAS RN: 2079892-79-6

RORγt inhibitor 1

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250604 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2079892-79-6
  • Purity/Analytical Methods: >99.0%
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2079892-79-6 / N-[8-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-methylpyrimidine-5-carboxamide

Standard CAS: 2079892-79-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2079892-79-6
Multi CAS
No
Molecular Formula
C26H33N7O2
Molecular Weight
475.600000
Exact Mass
475.269573
SMILES
C[C@H]1CN(CCN1C(=O)C2CCCC2)CC3=C(C(=CN4C3=NC=C4)NC(=O)C5=CN=C(N=C5)C)C
InChI
InChI=1S/C26H33N7O2/c1-17-14-31(10-11-33(17)26(35)20-6-4-5-7-20)15-22-18(2)23(16-32-9-8-27-24(22)32)30-25(34)21-12-28-19(3)29-13-21/h8-9,12-13,16-17,20H,4-7,10-11,14-15H2,1-3H3,(H,30,34)/t17-/m0/s1
InChIKey
GMRCLEMCHGYDSY-KRWDZBQOSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
15
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
133.06
TPSA
95.73

LogP / Solubility

WLOGP
3.22
MLOGP
2.86
XLogP3
2.7
Consensus LogP
2.93
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.02
Class (SILICOS-IT)
Insoluble

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)
-3.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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