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CAS 137592-47-3 BISINDOLYLMALEIMIDE VII molecular structure lightbox
CAS RN: 137592-47-3

BISINDOLYLMALEIMIDE VII

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260223 1mg Out of stock Inquiry
Batchno.20260628 5mg In stock Inquiry
  • Product code: starshine_CAS137592-47-3
  • Purity/Analytical Methods: >99.0%
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137592-47-3 / 3-(1H-indol-3-yl)-4-[1-(3-piperazin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione

Standard CAS: 137592-47-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137592-47-3
Multi CAS
No
Molecular Formula
C27H27N5O2
Molecular Weight
453.500000
Exact Mass
453.216475
SMILES
C1CN(CCN1)CCCN2C=C(C3=CC=CC=C32)C4=C(C(=O)NC4=O)C5=CNC6=CC=CC=C65
InChI
InChI=1S/C27H27N5O2/c33-26-24(20-16-29-22-8-3-1-6-18(20)22)25(27(34)30-26)21-17-32(23-9-4-2-7-19(21)23)13-5-12-31-14-10-28-11-15-31/h1-4,6-9,16-17,28-29H,5,10-15H2,(H,30,33,34)
InChIKey
VKLVUAHQOFDKLR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.26
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
134.13
TPSA
82.16

LogP / Solubility

WLOGP
2.99
MLOGP
2.66
XLogP3
2.4
Consensus LogP
2.68
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.81
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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