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CAS 1973485-18-5 KDS-0071 molecular structure lightbox
CAS RN: 1973485-18-5

KDS-0071

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Batchno.20250212 1mg / 5mg / 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1973485-18-5
  • Purity/Analytical Methods: >99.0%
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1973485-18-5 / N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]imidazo[1,2-a]pyridin-2-yl]cyclopropanecarboxamide

Standard CAS: 1973485-18-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1973485-18-5
Multi CAS
No
Molecular Formula
C22H23FN4O3S
Molecular Weight
442.500000
Exact Mass
442.147490
SMILES
C1CC1C(=O)NC2=CN3C(=N2)C=CC=C3C4=CC(=C(C=C4)CN5CCS(=O)(=O)CC5)F
InChI
InChI=1S/C22H23FN4O3S/c23-18-12-16(6-7-17(18)13-26-8-10-31(29,30)11-9-26)19-2-1-3-21-24-20(14-27(19)21)25-22(28)15-4-5-15/h1-3,6-7,12,14-15H,4-5,8-11,13H2,(H,25,28)
InChIKey
QDYVZZJCRDVVQG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
15
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
115.87
TPSA
83.78

LogP / Solubility

WLOGP
2.72
MLOGP
2.42
XLogP3
2.5
Consensus LogP
2.55
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
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)
-3.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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