CAS RN: 138516-31-1
Bisindolylmaleimide VIII acetate salt
Product Availability
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6 package records5 with current stock3 grade groups
- Product code: starshine_CAS138516-31-1
- Purity/Analytical Methods: >99.0%
138516-31-1 / 3-[1-(3-aminopropyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
Basic Information
CAS
138516-31-1
Multi CAS
No
Molecular Formula
C24H22N4O2
Molecular Weight
398.500000
Exact Mass
398.174276
SMILES
CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCN
InChI
InChI=1S/C24H22N4O2.C2H4O2/c1-27-13-17(15-7-2-4-9-19(15)27)21-22(24(30)26-23(21)29)18-14-28(12-6-11-25)20-10-5-3-8-16(18)20;1-2(3)4/h2-5,7-10,13-14H,6,11-12,25H2,1H3,(H,26,29,30);1H3,(H,3,4)
InChIKey
VEOXVBTXROWDAH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
118.49
TPSA
82.05
LogP / Solubility
WLOGP
3.05
MLOGP
2.71
XLogP3
2.1
Consensus LogP
2.62
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
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)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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