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CAS 1369761-01-2 Cerdulatinib HCl salt molecular structure lightbox
CAS RN: 1369761-01-2

Cerdulatinib HCl salt

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12 package records11 with current stock3 grade groups
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  • Product code: starshine_CAS1369761-01-2
  • Purity/Analytical Methods: >99.0%
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1369761-01-2 / 4-(cyclopropylamino)-2-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;hydrochloride

Standard CAS: 1369761-01-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1369761-01-2
Multi CAS
No
Molecular Formula
C20H28ClN7O3S
Molecular Weight
482.000000
Exact Mass
481.166287
SMILES
CCS(=O)(=O)N1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4CC4)C(=O)N.Cl
InChI
InChI=1S/C20H27N7O3S.ClH/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14;/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25);1H
InChIKey
IYULGYKOHUAYCG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
3
Molar refractivity
127.41
TPSA
133.55

LogP / Solubility

WLOGP
1.79
MLOGP
1.61
XLogP3
1.79
Consensus LogP
1.73
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.24
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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