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CAS 29451-71-6 RANATENSIN molecular structure lightbox
CAS RN: 29451-71-6

RANATENSIN

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  • Product code: starshine_CAS29451-71-6
  • Purity/Analytical Methods: >99.0%
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29451-71-6 / (2S)-N-[(2S)-1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-1-[3-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide

Standard CAS: 29451-71-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
29451-71-6
Multi CAS
Yes
Molecular Formula
C61H84N16O13S
Molecular Weight
1281.500000
Exact Mass
1280.612448
InChI
InChI=1S/C61H84N16O13S/c1-32(2)50(60(89)66-30-49(80)70-45(27-37-29-64-31-67-37)58(87)73-43(25-35-13-8-7-9-14-35)57(86)71-40(52(63)81)22-24-91-6)75-53(82)34(5)68-56(85)44(26-36-28-65-39-16-11-10-15-38(36)39)74-54(83)42(18-20-47(62)78)72-59(88)46-17-12-23-77(46)61(90)51(33(3)4)76-55(84)41-19-21-48(79)69-41/h7-11,13-16,28-29,31-34,40-46,50-51,65H,12,17-27,30H2,1-6H3,(H2,62,78)(H2,63,81)(H,64,67)(H,66,89)(H,68,85)(H,69,79)(H,70,80)(H,71,86)(H,72,88)(H,73,87)(H,74,83)(H,75,82)(H,76,84)/t34-,40-,41-,42-,43-,44-,45-,46-,50-,51-/m0/s1
InChIKey
AUOCWSNQHWTPIJ-JMYPGRSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
91
Aromatic heavy atom count
20
Fraction Csp3
0.51
Rotatable bonds
34
H-bond acceptors
15
H-bond donors
14
Molar refractivity
334.77
TPSA
441.96

LogP / Solubility

WLOGP
-1.98
MLOGP
-1.61
XLogP3
0.4
Consensus LogP
-1.06
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.43
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)
-11.94

Drug-likeness / Medicinal Chemistry

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

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