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CAS 1801765-04-7 (3S,4S)-8-(6-amino-5-((2-amino-3-chloropyridin-4-yl)thio)pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine 2,2,2-trifluoroacetate molecular structure lightbox
CAS RN: 1801765-04-7

(3S,4S)-8-(6-amino-5-((2-amino-3-chloropyridin-4-yl)thio)pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine 2,2,2-trifluoroacetate

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8 package records7 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250530 5mg / 25mg Out of stock 15 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260311 100mg In stock Shanghai Inquiry
Batchno.20250406 10mg In stock Shanghai Inquiry
Batchno.20250504 1g In stock Shanghai Inquiry
Batchno.20251112 250mg In stock Shanghai Inquiry
Batchno.20260210 25mg In stock Shanghai Inquiry
Batchno.20250523 50mg In stock Shanghai, Tianjin Inquiry
Batchno.20250725 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1801765-04-7
  • Purity/Analytical Methods: >99.0%
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1801765-04-7 / (3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

Standard CAS: 1801765-04-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1801765-04-7
Multi CAS
No
Molecular Formula
C18H24ClN7OS
Molecular Weight
421.900000
Exact Mass
421.145157
SMILES
C[C@H]1[C@H](C2(CCN(CC2)C3=CN=C(C(=N3)N)SC4=C(C(=NC=C4)N)Cl)CO1)N
InChI
InChI=1S/C18H24ClN7OS/c1-10-14(20)18(9-27-10)3-6-26(7-4-18)12-8-24-17(16(22)25-12)28-11-2-5-23-15(21)13(11)19/h2,5,8,10,14H,3-4,6-7,9,20H2,1H3,(H2,21,23)(H2,22,25)/t10-,14+/m0/s1
InChIKey
UCJZOKGUEJUNIO-IINYFYTJSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
3
Molar refractivity
111.5
TPSA
129.2

LogP / Solubility

WLOGP
2.17
MLOGP
1.94
XLogP3
1.3
Consensus LogP
1.8
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.75

Drug-likeness / Medicinal Chemistry

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

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