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CAS 1610586-62-3 MELK-T1(JNJ-47117096) molecular structure lightbox
CAS RN: 1610586-62-3

MELK-T1(JNJ-47117096)

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260505 10mg / 25mg Confirm by inquiry Shanghai Inquiry
Batchno.20250302 25mg Out of stock Inquiry
  • Product code: starshine_CAS1610586-62-3
  • Purity/Analytical Methods: >99.0%
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1610586-62-3 / 2-methoxy-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide

Standard CAS: 1610586-62-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1610586-62-3
Multi CAS
No
Molecular Formula
C21H22N4O2
Molecular Weight
362.400000
Exact Mass
362.174276
SMILES
COC1=C(C=CC(=C1)C2=CNN=C2)C(=O)NC3=CC4=C(CCNCC4)C=C3
InChI
InChI=1S/C21H22N4O2/c1-27-20-11-15(17-12-23-24-13-17)3-5-19(20)21(26)25-18-4-2-14-6-8-22-9-7-16(14)10-18/h2-5,10-13,22H,6-9H2,1H3,(H,23,24)(H,25,26)
InChIKey
GMZCYCKIXQZORP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
17
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
105.25
TPSA
79.04

LogP / Solubility

WLOGP
3.03
MLOGP
2.68
XLogP3
2.5
Consensus LogP
2.74
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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