[email protected]
CAS 2137030-98-7 Ensartinib dihydrochloride molecular structure lightbox
CAS RN: 2137030-98-7

Ensartinib dihydrochloride

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250218 1ml In stock Inquiry
  • Product code: starshine_CAS2137030-98-7
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

2137030-98-7 / 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide;dihydrochloride

Standard CAS: 2137030-98-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2137030-98-7
Multi CAS
No
Molecular Formula
C26H29Cl4FN6O3
Molecular Weight
634.400000
Exact Mass
634.100978
SMILES
C[C@@H]1CN(C[C@@H](N1)C)C(=O)C2=CC=C(C=C2)NC(=O)C3=NN=C(C(=C3)O[C@H](C)C4=C(C=CC(=C4Cl)F)Cl)N.Cl.Cl
InChI
InChI=1S/C26H27Cl2FN6O3.2ClH/c1-13-11-35(12-14(2)31-13)26(37)16-4-6-17(7-5-16)32-25(36)20-10-21(24(30)34-33-20)38-15(3)22-18(27)8-9-19(29)23(22)28;;/h4-10,13-15,31H,11-12H2,1-3H3,(H2,30,34)(H,32,36);2*1H/t13-,14+,15-;;/m1../s1
InChIKey
IERUINQRGJAECT-ISUJJMBGSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
18
Fraction Csp3
0.31
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
3
Molar refractivity
158.76
TPSA
122.47

LogP / Solubility

WLOGP
5.56
MLOGP
4.95
XLogP3
5.56
Consensus LogP
5.36
Log S (ESOL)
-7.21
Class (ESOL)
Insoluble
Log S (Ali)
-8.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.12
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

Customers Also Viewed

Get In Touch

Contact Us