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CAS 784210-87-3 RGB-286638 molecular structure lightbox
CAS RN: 784210-87-3

RGB-286638

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Batchno.20260212 2mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS784210-87-3
  • Purity/Analytical Methods: >99.0%
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784210-87-3 / 1-[3-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea;dihydrochloride

Standard CAS: 784210-87-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
784210-87-3
Multi CAS
Yes
Molecular Formula
C29H37CL2N7O4
Molecular Weight
618.600000
Exact Mass
617.228408
InChI
InChI=1S/C29H35N7O4.2ClH/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36;;/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38);2*1H
InChIKey
WJVMGQMXUBAAPL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
17
Fraction Csp3
0.41
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
3
Molar refractivity
165.53
TPSA
115.06

LogP / Solubility

WLOGP
3.26
MLOGP
2.92
XLogP3
3.26
Consensus LogP
3.15
Log S (ESOL)
-5.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.35
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-4.18

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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