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CAS 625092-10-6 Antide Acetate molecular structure lightbox
CAS RN: 625092-10-6

Antide Acetate

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  • Product code: starshine_CAS625092-10-6
  • Purity/Analytical Methods: >99.0%
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625092-10-6 / N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide;acetic acid

Standard CAS: 625092-10-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
625092-10-6
Multi CAS
Yes
Molecular Formula
C84H112CLN17O16
Molecular Weight
1651.300000
Exact Mass
1649.816148
InChI
InChI=1S/C82H108ClN17O14.C2H4O2/c1-50(2)41-65(76(108)95-64(26-11-12-37-88-51(3)4)82(114)100-40-18-27-70(100)81(113)91-52(5)71(84)103)96-75(107)63(25-10-14-39-90-73(105)60-23-17-36-87-48-60)93-74(106)62(24-9-13-38-89-72(104)59-22-16-35-86-47-59)94-80(112)69(49-101)99-79(111)68(45-56-19-15-34-85-46-56)98-78(110)67(43-54-29-32-61(83)33-30-54)97-77(109)66(92-53(6)102)44-55-28-31-57-20-7-8-21-58(57)42-55;1-2(3)4/h7-8,15-17,19-23,28-36,42,46-48,50-52,62-70,88,101H,9-14,18,24-27,37-41,43-45,49H2,1-6H3,(H2,84,103)(H,89,104)(H,90,105)(H,91,113)(H,92,102)(H,93,106)(H,94,112)(H,95,108)(H,96,107)(H,97,109)(H,98,110)(H,99,111);1H3,(H,3,4)/t52-,62+,63-,64+,65+,66-,67-,68-,69+,70+;/m1./s1
InChIKey
RHBDDEILKDGLGU-OHURHHEJSA-N

Computed Properties

Structural Parameters

Heavy atom count
118
Aromatic heavy atom count
34
Fraction Csp3
0.46
Rotatable bonds
46
H-bond acceptors
19
H-bond donors
15
Molar refractivity
441.09
TPSA
491.73

LogP / Solubility

WLOGP
3.08
MLOGP
2.89
XLogP3
3.08
Consensus LogP
3.02
Log S (ESOL)
-9.2
Class (ESOL)
Insoluble
Log S (Ali)
-15.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.47
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)
-10.6

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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