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CAS 256476-36-5 UK-371804 hydrochloride molecular structure lightbox
CAS RN: 256476-36-5

UK-371804 hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251225 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS256476-36-5
  • Purity/Analytical Methods: >99.0%
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256476-36-5 / 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid;hydrochloride

Standard CAS: 256476-36-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
256476-36-5
Multi CAS
No
Molecular Formula
C14H17Cl2N5O4S
Molecular Weight
422.300000
Exact Mass
421.037831
SMILES
CC(C)(C(=O)O)NS(=O)(=O)C1=CC2=C(C=C1)C(=CN=C2N=C(N)N)Cl.Cl
InChI
InChI=1S/C14H16ClN5O4S.ClH/c1-14(2,12(21)22)20-25(23,24)7-3-4-8-9(5-7)11(19-13(16)17)18-6-10(8)15;/h3-6,20H,1-2H3,(H,21,22)(H4,16,17,18,19);1H
InChIKey
IUBFETAFRGVODB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
10
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
4
Molar refractivity
101.51
TPSA
160.76

LogP / Solubility

WLOGP
1.36
MLOGP
1.22
XLogP3
1.36
Consensus LogP
1.31
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.13
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)
-4.33

Drug-likeness / Medicinal Chemistry

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

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