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CAS 1435488-37-1 XMD17 109 molecular structure lightbox
CAS RN: 1435488-37-1

XMD17 109

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6 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260430 100mg Out of stock Inquiry
Batchno.20250310 10mg In stock Shanghai Inquiry
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Batchno.20250603 5mg / 25mg / 100mg Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS1435488-37-1
  • Purity/Analytical Methods: >99.0%
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1435488-37-1 / 11-cyclopentyl-2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one

Standard CAS: 1435488-37-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1435488-37-1
Multi CAS
No
Molecular Formula
C36H46N8O3
Molecular Weight
638.800000
Exact Mass
638.369287
SMILES
CCOC1=C(C=CC(=C1)C(=O)N2CCC(CC2)N3CCN(CC3)C)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)C7CCCC7
InChI
InChI=1S/C36H46N8O3/c1-4-47-32-23-25(34(45)43-17-15-26(16-18-43)42-21-19-40(2)20-22-42)13-14-29(32)38-36-37-24-31-33(39-36)44(27-9-5-6-10-27)30-12-8-7-11-28(30)35(46)41(31)3/h7-8,11-14,23-24,26-27H,4-6,9-10,15-22H2,1-3H3,(H,37,38,39)
InChIKey
XVBGRTMNFNMINE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
18
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
1
Molar refractivity
184.49
TPSA
97.38

LogP / Solubility

WLOGP
5.14
MLOGP
4.58
XLogP3
4.7
Consensus LogP
4.81
Log S (ESOL)
-6.86
Class (ESOL)
Insoluble
Log S (Ali)
-8.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.92
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)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
6

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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