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CAS 1895049-20-3 Molibresib besylate molecular structure lightbox
CAS RN: 1895049-20-3

Molibresib besylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260523 2mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1895049-20-3
  • Purity/Analytical Methods: >99.0%
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1895049-20-3 / benzenesulfonic acid;2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

Standard CAS: 1895049-20-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1895049-20-3
Multi CAS
No
Molecular Formula
C28H28ClN5O5S
Molecular Weight
582.100000
Exact Mass
581.149968
SMILES
CCNC(=O)C[C@H]1C2=NN=C(N2C3=C(C=C(C=C3)OC)C(=N1)C4=CC=C(C=C4)Cl)C.C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C22H22ClN5O2.C6H6O3S/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14;7-10(8,9)6-4-2-1-3-5-6/h5-11,18H,4,12H2,1-3H3,(H,24,29);1-5H,(H,7,8,9)/t18-;/m0./s1
InChIKey
UQGMFOYDYUZADE-FERBBOLQSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
23
Fraction Csp3
0.21
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
2
Molar refractivity
152.04
TPSA
135.77

LogP / Solubility

WLOGP
4.59
MLOGP
4.08
XLogP3
4.59
Consensus LogP
4.42
Log S (ESOL)
-6.37
Class (ESOL)
Insoluble
Log S (Ali)
-7.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.97
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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