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CAS 2375482-51-0 (S)-5-hydroxy-3-(2-(((1-((1-methyl-1H-imidazol-4-yl)methyl)-1H-indol-6-yl)methylamino)methyl)-1H-indol-3-yl)isoindolin-1-one molecular structure lightbox
CAS RN: 2375482-51-0

(S)-5-hydroxy-3-(2-(((1-((1-methyl-1H-imidazol-4-yl)methyl)-1H-indol-6-yl)methylamino)methyl)-1H-indol-3-yl)isoindolin-1-one

  • Product code: SSC-115499
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2375482-51-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

2375482-51-0 / (3S)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one

Standard CAS: 2375482-51-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2375482-51-0
Multi CAS
No
Molecular Formula
C31H28N6O2
Molecular Weight
516.600000
Exact Mass
516.227374
SMILES
CN1C=C(N=C1)CN2C=CC3=C2C=C(C=C3)CNCC4=C(C5=CC=CC=C5N4)[C@@H]6C7=C(C=CC(=C7)O)C(=O)N6
InChI
InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m0/s1
InChIKey
JYEQLXOWWLNVDX-PMERELPUSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
29
Fraction Csp3
0.16
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
4
Molar refractivity
150.51
TPSA
99.9

LogP / Solubility

WLOGP
4.73
MLOGP
4.2
XLogP3
2.9
Consensus LogP
3.94
Log S (ESOL)
-6.11
Class (ESOL)
Insoluble
Log S (Ali)
-7.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.79
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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