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CAS 181769-57-3 CALPAIN INHIBITOR XII molecular structure lightbox
CAS RN: 181769-57-3

CALPAIN INHIBITOR XII

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Batchno.20250405 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS181769-57-3
  • Purity/Analytical Methods: >99.0%
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181769-57-3 / benzyl N-[1-[[1,2-dioxo-1-(pyridin-2-ylmethylamino)hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

Standard CAS: 181769-57-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
181769-57-3
Multi CAS
No
Molecular Formula
C26H34N4O5
Molecular Weight
482.600000
Exact Mass
482.252920
SMILES
CCCC(C(=O)C(=O)NCC1=CC=CC=N1)NC(=O)C(CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C26H34N4O5/c1-4-10-21(23(31)25(33)28-16-20-13-8-9-14-27-20)29-24(32)22(15-18(2)3)30-26(34)35-17-19-11-6-5-7-12-19/h5-9,11-14,18,21-22H,4,10,15-17H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)
InChIKey
PLVWMBFPIAQRHK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
13
H-bond acceptors
6
H-bond donors
3
Molar refractivity
130.94
TPSA
126.49

LogP / Solubility

WLOGP
2.89
MLOGP
2.58
XLogP3
3.5
Consensus LogP
2.99
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.76
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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