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CAS 291778-77-3 AE-3763 molecular structure lightbox
CAS RN: 291778-77-3

AE-3763

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Batchno.20250706 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS291778-77-3
  • Purity/Analytical Methods: >99.0%
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291778-77-3 / 2-[3-[2-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-2-oxoethyl]-2-oxoimidazolidin-1-yl]acetic acid

Standard CAS: 291778-77-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
291778-77-3
Multi CAS
Yes
Molecular Formula
C23F3H34N5O7
Molecular Weight
549.500000
Exact Mass
549.241033
InChI
InChI=1S/C23H34F3N5O7/c1-12(2)17(19(35)23(24,25)26)28-20(36)14-6-5-7-31(14)21(37)18(13(3)4)27-15(32)10-29-8-9-30(22(29)38)11-16(33)34/h12-14,17-18H,5-11H2,1-4H3,(H,27,32)(H,28,36)(H,33,34)/t14-,17-,18-/m0/s1
InChIKey
DHQQXRRWRZFGDW-WBAXXEDZSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Fraction Csp3
0.74
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
3
Molar refractivity
125.51
TPSA
156.43

LogP / Solubility

WLOGP
0.21
MLOGP
0.23
XLogP3
1.4
Consensus LogP
0.61
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.73
Class (SILICOS-IT)
Slightly soluble

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)
-5.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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