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CAS 1362850-20-1 Seletalisib molecular structure lightbox
CAS RN: 1362850-20-1

Seletalisib

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5 package records4 with current stock2 grade groups
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Batchno.20260422 5mg / 25mg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS1362850-20-1
  • Purity/Analytical Methods: >99.0%
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1362850-20-1 / N-[(1R)-1-[8-chloro-2-(1-oxidopyridin-1-ium-3-yl)quinolin-3-yl]-2,2,2-trifluoroethyl]pyrido[3,2-d]pyrimidin-4-amine

Standard CAS: 1362850-20-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1362850-20-1
Multi CAS
No
Molecular Formula
C23H14ClF3N6O
Molecular Weight
482.800000
Exact Mass
482.086971
SMILES
C1=CC2=CC(=C(N=C2C(=C1)Cl)C3=C[N+](=CC=C3)[O-])[C@H](C(F)(F)F)NC4=NC=NC5=C4N=CC=C5
InChI
InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/t21-/m1/s1
InChIKey
LNLJHGXOFYUARS-OAQYLSRUSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
26
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
120.9
TPSA
90.53

LogP / Solubility

WLOGP
5.24
MLOGP
4.65
XLogP3
4
Consensus LogP
4.63
Log S (ESOL)
-6.44
Class (ESOL)
Insoluble
Log S (Ali)
-7.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.63
Class (SILICOS-IT)
Insoluble

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)
-1.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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