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CAS 1352226-87-9 (S)-AZD6738 molecular structure lightbox
CAS RN: 1352226-87-9

(S)-AZD6738

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250629 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1352226-87-9
  • Purity/Analytical Methods: >99.0%
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1352226-87-9 / imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-lambda6-sulfane

Standard CAS: 1352226-87-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1352226-87-9
Multi CAS
No
Molecular Formula
C20H24N6O2S
Molecular Weight
412.500000
Exact Mass
412.168145
SMILES
C[C@@H]1COCCN1C2=NC(=NC(=C2)C3(CC3)[S@@](=N)(=O)C)C4=C5C=CNC5=NC=C4
InChI
InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29+/m1/s1
InChIKey
OHUHVTCQTUDPIJ-MUWSIPGASA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
112.44
TPSA
107.85

LogP / Solubility

WLOGP
2.91
MLOGP
2.59
XLogP3
2.6
Consensus LogP
2.7
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.24
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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