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CAS 1009582-56-2 2,4-Dibromo-6-[[[[(4S,5S)-4,5-dihydro-4,5-diphenyl-1-tosyl-1H-imidazol-2-yl]methyl][(S)-1-phenylethyl]amino]methyl]phenol molecular structure lightbox
CAS RN: 1009582-56-2

2,4-Dibromo-6-[[[[(4S,5S)-4,5-dihydro-4,5-diphenyl-1-tosyl-1H-imidazol-2-yl]methyl][(S)-1-phenylethyl]amino]methyl]phenol

Product Availability

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5 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251217 250mg In stock Inquiry
Batchno.20260612 500mg In stock Inquiry
Batchno.20250903 50mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251025 250mg In stock Shanghai Inquiry
Batchno.20260222 50mg In stock Shanghai, Shandong Inquiry
  • Product code: SSC-001742
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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: 1g
  • 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 1009582-56-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1009582-56-2 / 2,4-dibromo-6-[[[(4S,5S)-1-(4-methylphenyl)sulfonyl-4,5-diphenyl-4,5-dihydroimidazol-2-yl]methyl-[(1S)-1-phenylethyl]amino]methyl]phenol

2,4-Dibromo-6-[[[[(4S,5S)-4,5-dihydro-4,5-diphenyl-1-tosyl-1H-imidazol-2-yl]methyl][(S)-1-phenylethyl]amino]methyl]phenol | Phenol, 2,4-dibromo-6-[[[[(4S,5S)-4,5-dihydro-1-[(4-methylphenyl)sulfonyl]-4,5-diphenyl-1H-imidazol-2-yl]methyl][(1S)-1-phenylethyl]amino]methyl]- | MFCD22581687

Standard CAS: 1009582-56-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1009582-56-2
Multi CAS
Yes
Molecular Formula
C38H35Br2N3O3S
Molecular Weight
773.600000
Exact Mass
773.074540
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2[C@H]([C@@H](N=C2CN(CC3=C(C(=CC(=C3)Br)Br)O)[C@@H](C)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C38H35Br2N3O3S/c1-26-18-20-33(21-19-26)47(45,46)43-35(41-36(29-14-8-4-9-15-29)37(43)30-16-10-5-11-17-30)25-42(27(2)28-12-6-3-7-13-28)24-31-22-32(39)23-34(40)38(31)44/h3-23,27,36-37,44H,24-25H2,1-2H3/t27-,36-,37-/m0/s1
InChIKey
QMNHSXCNPYPSMG-GILITBBJSA-N
Synonyms
2,4-Dibromo-6-[[[[(4S,5S)-4,5-dihydro-4,5-diphenyl-1-tosyl-1H-imidazol-2-yl]methyl][(S)-1-phenylethyl]amino]methyl]phenol Phenol, 2,4-dibromo-6-[[[[(4S,5S)-4,5-dihydro-1-[(4-methylphenyl)sulfonyl]-4,5-diphenyl-1H-imidazol-2-yl]methyl][(1S)-1-phenylethyl]amino]methyl]- MFCD22581687 2,4-dibromo-6-[[[(4S,5S)-1-(4-methylphenyl)sulfonyl-4,5-diphenyl-4,5-dihydroimidazol-2-yl]methyl-[(1S)-1-phenylethyl]amino]methyl]phenol C38H35Br2N3O3S

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
30
Fraction Csp3
0.18
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
1
Molar refractivity
194.78
TPSA
73.21

LogP / Solubility

WLOGP
9.37
MLOGP
8.32
XLogP3
8.6
Consensus LogP
8.76
Log S (ESOL)
-10.35
Class (ESOL)
Insoluble
Log S (Ali)
-12.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.67
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.78

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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