[email protected]
CAS 1388803-90-4 Vodobatinib molecular structure lightbox
CAS RN: 1388803-90-4

Vodobatinib

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260501 5mg / 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1388803-90-4
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1388803-90-4 / 2-chloro-6-methyl-N'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide

Standard CAS: 1388803-90-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1388803-90-4
Multi CAS
No
Molecular Formula
C27H20ClN3O2
Molecular Weight
453.900000
Exact Mass
453.124405
SMILES
CC1=C(C(=CC=C1)Cl)C(=O)NNC(=O)C2=CC(=C(C=C2)C)C#CC3=CC4=CC=CC=C4N=C3
InChI
InChI=1S/C27H20ClN3O2/c1-17-10-12-22(26(32)30-31-27(33)25-18(2)6-5-8-23(25)28)15-20(17)13-11-19-14-21-7-3-4-9-24(21)29-16-19/h3-10,12,14-16H,1-2H3,(H,30,32)(H,31,33)
InChIKey
ZQOBVMHBVWNVBG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
22
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
130.02
TPSA
71.09

LogP / Solubility

WLOGP
4.98
MLOGP
4.41
XLogP3
6
Consensus LogP
5.13
Log S (ESOL)
-6.15
Class (ESOL)
Insoluble
Log S (Ali)
-6.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.98
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.95

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us