CAS RN: 1196509-60-0

AZD-7594

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  • Product code: starshine_CAS1196509-60-0
  • Purity/Analytical Methods: >99.0%
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1196509-60-0 / 3-[5-[(1S,2R)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide

3-[5-[(1R,2S)-2-[(2,2-Difluoro-1-oxopropyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-1H-indazol-1-yl]-N-(tetrahydro-3-furanyl)benzamide | 3-(5-((1R,2S)-2-((2,2-Difluoro-1-oxopropyl)amino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy)-1H-indazol-1-yl)-N-(tetrahydro-3-furanyl)benzamide | RefChem:274908

Standard CAS: 1196509-60-0 Multi CAS: Yes

Basic Information

CAS
1196509-60-0
Multi CAS
Yes
Molecular Formula
C32H32F2N4O6
Molecular Weight
606.600000
Exact Mass
606.228991
SMILES
C[C@H]([C@H](C1=CC2=C(C=C1)OCCO2)OC3=CC4=C(C=C3)N(N=C4)C5=CC=CC(=C5)C(=O)N[C@@H]6CCOC6)NC(=O)C(C)(F)F
InChI
InChI=1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23-,29-/m1/s1
InChIKey
ZZWJKLGCDHYVMB-XGBAOLAVSA-N
Synonyms
3-[5-[(1R,2S)-2-[(2,2-Difluoro-1-oxopropyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-1H-indazol-1-yl]-N-(tetrahydro-3-furanyl)benzamide 3-(5-((1R,2S)-2-((2,2-Difluoro-1-oxopropyl)amino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy)-1H-indazol-1-yl)-N-(tetrahydro-3-furanyl)benzamide RefChem:274908 3-(5-((1R,2S)-2-(2,2-difluoropropanamido)-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)propoxy)-1H-indazol-1-yl)-N-(tetrahydrofuran-3-yl)benzamide SCHEMBL3273974

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
21
Fraction Csp3
0.34
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
2
Molar refractivity
156.79
TPSA
112.94

LogP / Solubility

WLOGP
4.6
MLOGP
4.09
XLogP3
4.6
Consensus LogP
4.43
Log S (ESOL)
-6.26
Class (ESOL)
Insoluble
Log S (Ali)
-7.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.5
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Danger
GHS Hazard Statements
H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H372 (100%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P264, P270, P280, P318, P319, P405, and P501

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