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CAS 1276121-88-0 PF 3644022 molecular structure lightbox
CAS RN: 1276121-88-0

PF 3644022

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9 package records7 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250827 100mg In stock Shanghai, Shenzhen Inquiry
Batchno.20260305 10mg In stock Shanghai Inquiry
Batchno.20260201 250mg Out of stock Inquiry
Batchno.20260521 25mg Out of stock Inquiry
Batchno.20260322 50mg In stock Shanghai, Shenzhen, Tianjin Inquiry
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Batchno.20260408 100mg In stock Inquiry
Batchno.20251024 1mg In stock Inquiry
Batchno.20250309 25mg In stock Inquiry
Batchno.20250509 5mg In stock Inquiry
  • Product code: starshine_CAS1276121-88-0
  • Purity/Analytical Methods: >99.0%
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1276121-88-0 / (15R)-15-methyl-5-(6-methyl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

Standard CAS: 1276121-88-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1276121-88-0
Multi CAS
No
Molecular Formula
C21H18N4OS
Molecular Weight
374.500000
Exact Mass
374.120132
SMILES
C[C@@H]1CNC2=C(C(=O)N1)SC3=C2C4=C(C=C3)N=C(C=C4)C5=CN=C(C=C5)C
InChI
InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1
InChIKey
CMWRPDHVGMHLSZ-GFCCVEGCSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
19
Fraction Csp3
0.19
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
110.51
TPSA
66.91

LogP / Solubility

WLOGP
4.36
MLOGP
3.86
XLogP3
4
Consensus LogP
4.07
Log S (ESOL)
-5.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.84
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-1.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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