[email protected]
CAS 1114544-31-8 Ponatinib Hydrochloride molecular structure lightbox
CAS RN: 1114544-31-8

Ponatinib Hydrochloride

  • Product code: SSC-012155
GET A QUOTE
Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1114544-31-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1114544-31-8 / 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride

Ponatinib hydrochloride | Iclusig | AP 24534 hydrochloride

Standard CAS: 1114544-31-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1114544-31-8
Multi CAS
Yes
Molecular Formula
C29H28ClF3N6O
Molecular Weight
569.000000
Exact Mass
568.196522
SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5.Cl
InChI
InChI=1S/C29H27F3N6O.ClH/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37;/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39);1H
InChIKey
BWTNNZPNKQIADY-UHFFFAOYSA-N
Synonyms
Ponatinib hydrochloride Iclusig AP 24534 hydrochloride AP24534 HCL 96R6PU3D8J

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
21
Fraction Csp3
0.28
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
149.57
TPSA
65.77

LogP / Solubility

WLOGP
4.88
MLOGP
4.34
XLogP3
4.88
Consensus LogP
4.7
Log S (ESOL)
-6.57
Class (ESOL)
Insoluble
Log S (Ali)
-7.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.89
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.73

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
5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H351 (50%): Suspected of causing cancer [Warning Carcinogenicity] H360 (50%): May damage fertility or the unborn child [Danger Reproductive toxicity] H361 (50%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P260, P264, P270, P273, P280, P301+P316, P301+P317, P318, P319, P321, P330, P391, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us