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CAS 1135695-98-5 Q-VD-OPh hydrate molecular structure lightbox
CAS RN: 1135695-98-5

Q-VD-OPh hydrate

Product Availability

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7 package records7 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250117 100mg In stock Shanghai Inquiry
Batchno.20260314 1g In stock Shanghai Inquiry
Batchno.20250922 1mg In stock Shanghai Inquiry
Batchno.20260322 250mg In stock Shanghai Inquiry
Batchno.20251212 50mg In stock Shanghai Inquiry
Batchno.20251110 5mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260502 1mg / 5mg / 25mg / 100mg / 250mg Confirm by inquiry Shanghai, Chongqing, Hebei, Shandong, Guangdong Inquiry
  • Product code: SSC-013666
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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 1135695-98-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1135695-98-5 / (3S)-5-(2,6-difluorophenoxy)-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxopentanoic acid

Q-VD-OPh hydrate | 5-(2,6-difluorophenoxy)-3-[[3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxopentanoic acid | QVD-OPH;Quinoline-Val-Asp-Difluorophenoxymethylketone

Standard CAS: 1135695-98-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1135695-98-5
Multi CAS
Yes
Molecular Formula
C26H25F2N3O6
Molecular Weight
513.500000
Exact Mass
513.171142
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC1=C(C=CC=C1F)F)NC(=O)C2=NC3=CC=CC=C3C=C2
InChI
InChI=1S/C26H25F2N3O6/c1-14(2)23(31-25(35)19-11-10-15-6-3-4-9-18(15)29-19)26(36)30-20(12-22(33)34)21(32)13-37-24-16(27)7-5-8-17(24)28/h3-11,14,20,23H,12-13H2,1-2H3,(H,30,36)(H,31,35)(H,33,34)/t20-,23-/m0/s1
InChIKey
OOBJCYKITXPCNS-REWPJTCUSA-N
Synonyms
Q-VD-OPh hydrate 5-(2,6-difluorophenoxy)-3-[[3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxopentanoic acid QVD-OPH;Quinoline-Val-Asp-Difluorophenoxymethylketone (3S)-5-(2,6-difluorophenoxy)-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxo-pentanoic acid SCHEMBL15947165

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
16
Fraction Csp3
0.27
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
3
Molar refractivity
128.88
TPSA
134.69

LogP / Solubility

WLOGP
2.88
MLOGP
2.57
XLogP3
3.7
Consensus LogP
3.05
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.7
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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