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CAS 1926163-25-8 Alogliptin Impurity D molecular structure lightbox
CAS RN: 1926163-25-8

Alogliptin Impurity D

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251218 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1926163-25-8
  • Purity/Analytical Methods: >99.0%
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1926163-25-8 / [(2S)-3-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid

Standard CAS: 1926163-25-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1926163-25-8
Multi CAS
No
Molecular Formula
C63H87F3N16O15
Molecular Weight
1365.500000
Exact Mass
1364.648891
SMILES
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](COC(=O)C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C61H86N16O13.C2HF3O2/c1-7-65-59(88)50-15-11-23-77(50)60(89)43(14-10-22-66-61(62)63)70-53(82)44(24-33(2)3)71-54(83)45(25-34(4)5)72-55(84)46(26-36-16-18-39(79)19-17-36)73-58(87)49(31-90-35(6)78)76-56(85)47(27-37-29-67-41-13-9-8-12-40(37)41)74-57(86)48(28-38-30-64-32-68-38)75-52(81)42-20-21-51(80)69-42;3-2(4,5)1(6)7/h8-9,12-13,16-19,29-30,32-34,42-50,67,79H,7,10-11,14-15,20-28,31H2,1-6H3,(H,64,68)(H,65,88)(H,69,80)(H,70,82)(H,71,83)(H,72,84)(H,73,87)(H,74,86)(H,75,81)(H,76,85)(H4,62,63,66);(H,6,7)/t42-,43-,44-,45+,46-,47-,48-,49-,50-;/m0./s1
InChIKey
OFWNLMVSARWSEY-VUBIXNERSA-N

Computed Properties

Structural Parameters

Heavy atom count
97
Aromatic heavy atom count
20
Fraction Csp3
0.52
Rotatable bonds
33
H-bond acceptors
16
H-bond donors
15
Molar refractivity
343.35
TPSA
474.91

LogP / Solubility

WLOGP
-0.23
MLOGP
-0.07
XLogP3
-0.23
Consensus LogP
-0.18
Log S (ESOL)
-6.13
Class (ESOL)
Insoluble
Log S (Ali)
-10.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.3
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-11.22

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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