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CAS 1174130-61-0 (S)-4-(4-((2-(3,5-diMethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide molecular structure lightbox
CAS RN: 1174130-61-0

(S)-4-(4-((2-(3,5-diMethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide

Product Availability

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9 package records8 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250627 10mg Out of stock 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250616 100mg In stock Shanghai Inquiry
Batchno.20250812 10mg In stock Shanghai Inquiry
Batchno.20250818 1g In stock Shanghai Inquiry
Batchno.20260309 1mg In stock Shanghai Inquiry
Batchno.20260608 250mg In stock Shanghai Inquiry
Batchno.20250112 25mg In stock Shanghai Inquiry
Batchno.20251031 50mg In stock Shanghai, Shenzhen Inquiry
Batchno.20260228 5mg In stock Shanghai Inquiry
  • Product code: SSC-017285
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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 1174130-61-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1174130-61-0 / 4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorobenzamide

Aticaprant | LY-2456302 | JSPA0658

Standard CAS: 1174130-61-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1174130-61-0
Multi CAS
Yes
Molecular Formula
C26H27FN2O2
Molecular Weight
418.500000
Exact Mass
418.205656
SMILES
CC1=CC(=CC(=C1)[C@@H]2CCCN2CC3=CC=C(C=C3)OC4=C(C=C(C=C4)C(=O)N)F)C
InChI
InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1
InChIKey
ZHPMYDSXGRRERG-DEOSSOPVSA-N
Synonyms
Aticaprant LY-2456302 JSPA0658 JSPA-0658 DE4G8X55F5

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
119.73
TPSA
55.56

LogP / Solubility

WLOGP
5.67
MLOGP
5.02
XLogP3
5
Consensus LogP
5.23
Log S (ESOL)
-6.04
Class (ESOL)
Insoluble
Log S (Ali)
-7.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.81
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P261, P264, P270, P272, P280, P301+P317, P302+P352, P318, P321, P330, P333+P317, P362+P364, P405, and P501

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