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CAS 170364-57-5 Enzastaurin (LY317615) molecular structure lightbox
CAS RN: 170364-57-5

Enzastaurin (LY317615)

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11 package records11 with current stock3 grade groups
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Batchno.20260126 100mg In stock Shanghai, Tianjin, Wuhan Inquiry
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Batchno.20260403 1mg In stock Shanghai Inquiry
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Batchno.20250910 10mg In stock Inquiry
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  • Product code: starshine_CAS170364-57-5
  • Purity/Analytical Methods: >99.0%
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170364-57-5 / 3-(1-methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione

Standard CAS: 170364-57-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
170364-57-5
Multi CAS
No
Molecular Formula
C32H29N5O2
Molecular Weight
515.600000
Exact Mass
515.232125
SMILES
CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)C6CCN(CC6)CC7=CC=CC=N7
InChI
InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39)
InChIKey
AXRCEOKUDYDWLF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
24
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
152.61
TPSA
72.16

LogP / Solubility

WLOGP
4.93
MLOGP
4.38
XLogP3
3.7
Consensus LogP
4.34
Log S (ESOL)
-6.27
Class (ESOL)
Insoluble
Log S (Ali)
-7.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.71
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.36

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
6

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, and P501

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