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CAS 1021497-97-1 KR-33494 molecular structure lightbox
CAS RN: 1021497-97-1

KR-33494

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Batchno.20260422 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1021497-97-1
  • Purity/Analytical Methods: >99.0%
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1021497-97-1 / 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylic acid

KR-33494 | KR-33493 | UNII-NCH0QD81ZR

Standard CAS: 1021497-97-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1021497-97-1
Multi CAS
No
Molecular Formula
C20H18BrN3O3S
Molecular Weight
460.300000
Exact Mass
459.025230
SMILES
C1=CC=C(C=C1)CCN2C=C(C(=N2)C(=O)O)NC(=O)CSC3=CC=C(C=C3)Br
InChI
InChI=1S/C20H18BrN3O3S/c21-15-6-8-16(9-7-15)28-13-18(25)22-17-12-24(23-19(17)20(26)27)11-10-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,22,25)(H,26,27)
InChIKey
ZRLJEHIUGYTTSZ-UHFFFAOYSA-N
Synonyms
KR-33494 KR-33493 UNII-NCH0QD81ZR NCH0QD81ZR 4-(2-(4-Bromophenylthio)acetamido)-1-phenethyl-1H-pyrazole-3-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
17
Fraction Csp3
0.15
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
112.83
TPSA
84.22

LogP / Solubility

WLOGP
4.32
MLOGP
3.83
XLogP3
4.6
Consensus LogP
4.25
Log S (ESOL)
-5.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.2
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)
-2.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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