CAS RN: 2374856-75-2

(5S,5’S)-5,5′-((((5,5′-(2,2′-dichloro-[1,1′-biphenyl]-3,3′-diyl)bis(3-methoxypyrazine-5,2-diyl))bis(methylene))bis(azanediyl))bis(methylene))bis(pyrrolidin-2-one)

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14 package records13 with current stock2 grade groups
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Batchno.20260413 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS2374856-75-2
  • Purity/Analytical Methods: >99.0%
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2374856-75-2 / (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

Standard CAS: 2374856-75-2 Multi CAS: No

Basic Information

CAS
2374856-75-2
Multi CAS
No
Molecular Formula
C34H36Cl2N8O4
Molecular Weight
691.600000
Exact Mass
690.223657
SMILES
COC1=NC(=CN=C1CNC[C@@H]2CCC(=O)N2)C3=CC=CC(=C3Cl)C4=C(C(=CC=C4)C5=CN=C(C(=N5)OC)CNC[C@@H]6CCC(=O)N6)Cl
InChI
InChI=1S/C34H36Cl2N8O4/c1-47-33-27(15-37-13-19-9-11-29(45)41-19)39-17-25(43-33)23-7-3-5-21(31(23)35)22-6-4-8-24(32(22)36)26-18-40-28(34(44-26)48-2)16-38-14-20-10-12-30(46)42-20/h3-8,17-20,37-38H,9-16H2,1-2H3,(H,41,45)(H,42,46)/t19-,20-/m0/s1
InChIKey
OIIOPWHTJZYKIL-PMACEKPBSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
24
Fraction Csp3
0.35
Rotatable bonds
13
H-bond acceptors
10
H-bond donors
4
Molar refractivity
182.8
TPSA
152.28

LogP / Solubility

WLOGP
4.33
MLOGP
3.87
XLogP3
2.2
Consensus LogP
3.47
Log S (ESOL)
-6.37
Class (ESOL)
Insoluble
Log S (Ali)
-8.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.31
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-3.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5

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