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CAS 114568-32-0 Patomostat mesilate molecular structure lightbox
CAS RN: 114568-32-0

Patomostat mesilate

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Batchno.20251218 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS114568-32-0
  • Purity/Analytical Methods: >99.0%
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114568-32-0 / [4-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate;methanesulfonic acid

Patamostat mesilate | Patomostat mesilate | E-3123

Standard CAS: 114568-32-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
114568-32-0
Multi CAS
No
Molecular Formula
C21H24N4O7S2
Molecular Weight
508.600000
Exact Mass
508.108641
SMILES
CS(=O)(=O)O.C1CC(=O)N(C1=O)CCSC2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)N=C(N)N
InChI
InChI=1S/C20H20N4O4S.CH4O3S/c21-20(22)23-14-3-1-13(2-4-14)19(27)28-15-5-7-16(8-6-15)29-12-11-24-17(25)9-10-18(24)26;1-5(2,3)4/h1-8H,9-12H2,(H4,21,22,23);1H3,(H,2,3,4)
InChIKey
HTSFLDCSCNSKJW-UHFFFAOYSA-N
Synonyms
Patamostat mesilate Patomostat mesilate E-3123 E 3123 4697U796PV

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
3
Molar refractivity
127.46
TPSA
182.45

LogP / Solubility

WLOGP
1.56
MLOGP
1.41
XLogP3
1.56
Consensus LogP
1.51
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly soluble

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)
-4.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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