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CAS 1035270-39-3 AZD-4547 molecular structure lightbox
CAS RN: 1035270-39-3

AZD-4547

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  • Product code: starshine_CAS1035270-39-3
  • Purity/Analytical Methods: >99.0%
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1035270-39-3 / N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide

AZD4547 | AZD-4547 | AZD 4547

Standard CAS: 1035270-39-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1035270-39-3
Multi CAS
Yes
Molecular Formula
C26H33N5O3
Molecular Weight
463.600000
Exact Mass
463.258340
SMILES
C[C@@H]1CN(C[C@@H](N1)C)C2=CC=C(C=C2)C(=O)NC3=NNC(=C3)CCC4=CC(=CC(=C4)OC)OC
InChI
InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+
InChIKey
VRQMAABPASPXMW-HDICACEKSA-N
Synonyms
AZD4547 AZD-4547 AZD 4547 2167OG1EKJ N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
17
Fraction Csp3
0.38
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
3
Molar refractivity
134.21
TPSA
91.51

LogP / Solubility

WLOGP
3.65
MLOGP
3.24
XLogP3
3.9
Consensus LogP
3.6
Log S (ESOL)
-4.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.66
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Acute Toxic Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (75%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral] H372 (75%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P260, P264, P270, P301+P316, P301+P317, P319, P321, P330, P405, and P501

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