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CAS 1702816-75-8 PI3Kδ-IN-2 molecular structure lightbox
CAS RN: 1702816-75-8

PI3Kδ-IN-2

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260425 10mg / 25mg / 100mg Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS1702816-75-8
  • Purity/Analytical Methods: >99.0%
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1702816-75-8 / N-[5-[6-fluoro-8-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2-morpholin-4-ylquinazolin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

Standard CAS: 1702816-75-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1702816-75-8
Multi CAS
No
Molecular Formula
C28H37FN6O5S
Molecular Weight
588.700000
Exact Mass
588.253018
SMILES
CC(C)(C1CCN(CC1)CC2=C3C(=CC(=C2)F)C(=NC(=N3)N4CCOCC4)C5=CC(=C(N=C5)OC)NS(=O)(=O)C)O
InChI
InChI=1S/C28H37FN6O5S/c1-28(2,36)20-5-7-34(8-6-20)17-19-13-21(29)15-22-24(31-27(32-25(19)22)35-9-11-40-12-10-35)18-14-23(33-41(4,37)38)26(39-3)30-16-18/h13-16,20,33,36H,5-12,17H2,1-4H3
InChIKey
NVWKNQGHVMMAJW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
16
Fraction Csp3
0.54
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
2
Molar refractivity
155.08
TPSA
130.01

LogP / Solubility

WLOGP
3.03
MLOGP
2.71
XLogP3
2.1
Consensus LogP
2.61
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.96
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.16

Drug-likeness / Medicinal Chemistry

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

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