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CAS 1240299-33-5 AZD3514 molecular structure lightbox
CAS RN: 1240299-33-5

AZD3514

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  • Product code: starshine_CAS1240299-33-5
  • Purity/Analytical Methods: >99.0%
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1240299-33-5 / 1-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-1-yl]ethanone

Standard CAS: 1240299-33-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1240299-33-5
Multi CAS
No
Molecular Formula
C25H32F3N7O2
Molecular Weight
519.600000
Exact Mass
519.256958
SMILES
CC(=O)N1CCN(CC1)CCOC2=CC=C(C=C2)C3CCN(CC3)C4=NN5C(=NN=C5C(F)(F)F)CC4
InChI
InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3
InChIKey
JMEYDSHPKCSIJC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
11
Fraction Csp3
0.6
Rotatable bonds
5
H-bond acceptors
8
Molar refractivity
130.36
TPSA
79.09

LogP / Solubility

WLOGP
2.83
MLOGP
2.53
XLogP3
1.7
Consensus LogP
2.35
Log S (ESOL)
-4.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.98
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Warning
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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