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CAS 86555-35-3 MALANTIDE molecular structure lightbox
CAS RN: 86555-35-3

MALANTIDE

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  • Product code: starshine_CAS86555-35-3
  • Purity/Analytical Methods: >99.0%
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86555-35-3 / (2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid

Standard CAS: 86555-35-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
86555-35-3
Multi CAS
Yes
Molecular Formula
C72H124N22O21
Molecular Weight
1633.900000
Exact Mass
1632.931139
InChI
InChI=1S/C72H124N22O21/c1-8-39(6)56(70(114)115)92-62(106)45(18-10-12-28-74)85-63(107)48(32-37(2)3)88-66(110)52-20-15-31-94(52)69(113)47(25-26-54(100)101)87-64(108)49(33-41-21-23-42(98)24-22-41)89-67(111)55(38(4)5)91-65(109)51(36-96)83-53(99)34-82-59(103)50(35-95)90-61(105)46(19-14-30-81-72(78)79)84-60(104)44(17-9-11-27-73)86-68(112)57(40(7)97)93-58(102)43(75)16-13-29-80-71(76)77/h21-24,37-40,43-52,55-57,95-98H,8-20,25-36,73-75H2,1-7H3,(H,82,103)(H,83,99)(H,84,104)(H,85,107)(H,86,112)(H,87,108)(H,88,110)(H,89,111)(H,90,105)(H,91,109)(H,92,106)(H,93,102)(H,100,101)(H,114,115)(H4,76,77,80)(H4,78,79,81)/t39-,40+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,55-,56-,57-/m0/s1
InChIKey
COABRICCWCYCPI-ZYLNUDMXSA-N

Computed Properties

Structural Parameters

Heavy atom count
115
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
55
H-bond acceptors
24
H-bond donors
25
Molar refractivity
418.51
TPSA
731.89

LogP / Solubility

WLOGP
-7.87
MLOGP
-6.75
XLogP3
-9.9
Consensus LogP
-8.17
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-7.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.35
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)
-18.27

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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