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CAS 67995-63-5 PARDAXIN MOSES SOLE molecular structure lightbox
CAS RN: 67995-63-5

PARDAXIN MOSES SOLE

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  • Product code: starshine_CAS67995-63-5
  • Purity/Analytical Methods: >99.0%
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67995-63-5 / (2S)-2-[[(2S)-5-amino-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]amino]pentanedioic acid

Standard CAS: 67995-63-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
67995-63-5
Multi CAS
Yes
Molecular Formula
C154H248N36O45
Molecular Weight
3323.800000
Exact Mass
3322.825785
InChI
InChI=1S/C154H248N36O45/c1-23-84(16)122(186-150(230)123(85(17)24-2)185-131(211)95(48-36-38-56-156)169-146(226)114-50-40-58-190(114)153(233)124(86(18)25-3)187-140(220)102(63-82(12)13)172-126(206)87(19)162-133(213)104(65-92-43-31-27-32-44-92)174-138(218)103(166-116(200)67-157)64-91-41-29-26-30-42-91)149(229)182-111(76-196)145(225)183-112(77-197)152(232)189-57-39-49-113(189)147(227)176-100(61-80(8)9)134(214)175-105(66-93-45-33-28-34-46-93)139(219)168-94(47-35-37-55-155)132(212)188-125(90(22)198)151(231)177-101(62-81(10)11)135(215)173-99(60-79(6)7)137(217)179-108(73-193)142(222)164-89(21)128(208)184-121(83(14)15)148(228)161-70-119(203)167-107(72-192)141(221)163-88(20)127(207)171-98(59-78(4)5)136(216)180-109(74-194)144(224)181-110(75-195)143(223)178-106(71-191)129(209)160-68-117(201)159-69-118(202)165-96(51-53-115(158)199)130(210)170-97(154(234)235)52-54-120(204)205/h26-34,41-46,78-90,94-114,121-125,191-198H,23-25,35-40,47-77,155-157H2,1-22H3,(H2,158,199)(H,159,201)(H,160,209)(H,161,228)(H,162,213)(H,163,221)(H,164,222)(H,165,202)(H,166,200)(H,167,203)(H,168,219)(H,169,226)(H,170,210)(H,171,207)(H,172,206)(H,173,215)(H,174,218)(H,175,214)(H,176,227)(H,177,231)(H,178,223)(H,179,217)(H,180,216)(H,181,224)(H,182,229)(H,183,225)(H,184,208)(H,185,211)(H,186,230)(H,187,220)(H,188,212)(H,204,205)(H,234,235)/t84-,85-,86-,87-,88-,89-,90+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,121-,122-,123-,124-,125-/m0/s1
InChIKey
CTVQQQPWNOVEAG-QDOPKCMFSA-N

Computed Properties

Structural Parameters

Heavy atom count
235
Aromatic heavy atom count
18
Fraction Csp3
0.66
Rotatable bonds
108
H-bond acceptors
46
H-bond donors
44
Molar refractivity
847.65
TPSA
1271.21

LogP / Solubility

WLOGP
-13.02
MLOGP
-11.08
XLogP3
-8.2
Consensus LogP
-10.77
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-17.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-23.42
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)
-32.24

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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