CAS RN: 225120-65-0
Cathepsin Inhibitor 1
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6 package records5 with current stock3 grade groups
- Product code: starshine_CAS225120-65-0
- Purity/Analytical Methods: >99.0%
225120-65-0 / 3-tert-butyl-N-[(2S)-3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide
Basic Information
CAS
225120-65-0
Multi CAS
No
Molecular Formula
C20H24ClN5O2
Molecular Weight
401.900000
Exact Mass
401.161853
SMILES
CC(C)(C)C1=NN(C(=C1)C(=O)N[C@@H](CC2=CC(=CC=C2)Cl)C(=O)NCC#N)C
InChI
InChI=1S/C20H24ClN5O2/c1-20(2,3)17-12-16(26(4)25-17)19(28)24-15(18(27)23-9-8-22)11-13-6-5-7-14(21)10-13/h5-7,10,12,15H,9,11H2,1-4H3,(H,23,27)(H,24,28)/t15-/m0/s1
InChIKey
MZRVIHRERYCHBL-HNNXBMFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
11
Fraction Csp3
0.4
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
106.94
TPSA
99.81
LogP / Solubility
WLOGP
2.35
MLOGP
2.09
XLogP3
3.3
Consensus LogP
2.58
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
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
No
Log Kp (skin permeation)
-3.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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