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CAS 1883545-51-4 AZD 5582 dihydrochloride molecular structure lightbox
CAS RN: 1883545-51-4

AZD 5582 dihydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250815 10mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1883545-51-4
  • Purity/Analytical Methods: >99.0%
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1883545-51-4 / (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide;dihydrochloride

Standard CAS: 1883545-51-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1883545-51-4
Multi CAS
No
Molecular Formula
C58H80Cl2N8O8
Molecular Weight
1088.200000
Exact Mass
1086.547617
SMILES
C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)OCC#CC#CCO[C@@H]5CC6=CC=CC=C6[C@@H]5NC(=O)[C@@H]7CCCN7C(=O)[C@H](C8CCCCC8)NC(=O)[C@H](C)NC)NC.Cl.Cl
InChI
InChI=1S/C58H78N8O8.2ClH/c1-37(59-3)53(67)61-49(39-21-9-7-10-22-39)57(71)65-31-19-29-45(65)55(69)63-51-43-27-15-13-25-41(43)35-47(51)73-33-17-5-6-18-34-74-48-36-42-26-14-16-28-44(42)52(48)64-56(70)46-30-20-32-66(46)58(72)50(40-23-11-8-12-24-40)62-54(68)38(2)60-4;;/h13-16,25-28,37-40,45-52,59-60H,7-12,19-24,29-36H2,1-4H3,(H,61,67)(H,62,68)(H,63,69)(H,64,70);2*1H/t37-,38-,45-,46-,47+,48+,49-,50-,51-,52-;;/m0../s1
InChIKey
DAILKFFMJFAUCE-GXSVUDMFSA-N

Computed Properties

Structural Parameters

Heavy atom count
76
Aromatic heavy atom count
12
Fraction Csp3
0.62
Rotatable bonds
18
H-bond acceptors
10
H-bond donors
6
Molar refractivity
295.11
TPSA
199.54

LogP / Solubility

WLOGP
4.76
MLOGP
4.3
XLogP3
4.76
Consensus LogP
4.61
Log S (ESOL)
-8.52
Class (ESOL)
Insoluble
Log S (Ali)
-11.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.85
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.98

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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