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CAS 2035509-96-5 AX-15836 molecular structure lightbox
CAS RN: 2035509-96-5

AX-15836

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250612 2mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2035509-96-5
  • Purity/Analytical Methods: >99.0%
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2035509-96-5 / 2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one

Standard CAS: 2035509-96-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2035509-96-5
Multi CAS
No
Molecular Formula
C32H40N8O5S
Molecular Weight
648.800000
Exact Mass
648.284238
SMILES
CCOC1=C(C=CC(=C1)C(=O)N2CCC(CC2)N3CCN(CC3)C)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)S(=O)(=O)C
InChI
InChI=1S/C32H40N8O5S/c1-5-45-28-20-22(30(41)39-14-12-23(13-15-39)38-18-16-36(2)17-19-38)10-11-25(28)34-32-33-21-27-29(35-32)40(46(4,43)44)26-9-7-6-8-24(26)31(42)37(27)3/h6-11,20-21,23H,5,12-19H2,1-4H3,(H,33,34,35)
InChIKey
HTFNVAVTYILUCF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
18
Fraction Csp3
0.44
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
1
Molar refractivity
177.08
TPSA
131.52

LogP / Solubility

WLOGP
3.16
MLOGP
2.83
XLogP3
2.4
Consensus LogP
2.8
Log S (ESOL)
-5.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.34
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-4.44

Drug-likeness / Medicinal Chemistry

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

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