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CAS 210345-00-9 CASPASE-1 INHIBITOR TFA SALT molecular structure lightbox
CAS RN: 210345-00-9

CASPASE-1 INHIBITOR TFA SALT

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250507 5mg / 10mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS210345-00-9
  • Purity/Analytical Methods: >99.0%
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210345-00-9 / methyl (4S)-5-[[(2S)-1-[[(3S)-5-fluoro-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxopentanoate

Standard CAS: 210345-00-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
210345-00-9
Multi CAS
No
Molecular Formula
C37H42FN7O10
Molecular Weight
763.800000
Exact Mass
763.297719
SMILES
COC(=O)CC[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(=O)OC)C(=O)CF)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C37H42FN7O10/c1-53-32(47)13-12-27(34(49)44-30(15-24-19-39-21-41-24)36(51)43-28(31(46)17-38)16-33(48)54-2)42-35(50)29(14-23-18-40-26-11-7-6-10-25(23)26)45-37(52)55-20-22-8-4-3-5-9-22/h3-11,18-19,21,27-30,40H,12-17,20H2,1-2H3,(H,39,41)(H,42,50)(H,43,51)(H,44,49)(H,45,52)/t27-,28-,29-,30-/m0/s1
InChIKey
NLZNSSWGRVBWIX-KRCBVYEFSA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
20
Fraction Csp3
0.35
Rotatable bonds
20
H-bond acceptors
11
H-bond donors
6
Molar refractivity
192.5
TPSA
239.77

LogP / Solubility

WLOGP
1.48
MLOGP
1.37
XLogP3
2
Consensus LogP
1.62
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.25
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.33

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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