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CAS 1075732-84-1 Plecanatide acetate molecular structure lightbox
CAS RN: 1075732-84-1

Plecanatide acetate

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Batchno.20251016 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1075732-84-1
  • Purity/Analytical Methods: >99.0%
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1075732-84-1 / acetic acid;(2S)-2-[[(1R,4S,7S,10S,13S,16R,19S,22S,25R,32S,38R)-10-(2-amino-2-oxoethyl)-25-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]butanoyl]amino]-22-(2-carboxyethyl)-32-[(1R)-1-hydroxyethyl]-4-methyl-19-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-7,13-di(propan-2-yl)-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecazabicyclo[14.13.13]dotetracontane-38-carbonyl]amino]-4-methylpentanoic acid

Plecanatide acetate | Plecanatide (acetate) | Plecanatide acetate?

Standard CAS: 1075732-84-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1075732-84-1
Multi CAS
Yes
Molecular Formula
C67H108N18O28S4
Molecular Weight
1741.900000
Exact Mass
1740.646330
SMILES
C[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CC(=O)N)C(C)C)CC(C)C)CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)N.CC(=O)O
InChI
InChI=1S/C65H104N18O26S4.C2H4O2/c1-25(2)15-34-55(98)80-41-24-113-110-21-38(58(101)77-37(65(108)109)16-26(3)4)71-44(87)20-69-62(105)50(30(10)84)83-61(104)40(78-51(94)29(9)70-63(106)48(27(5)6)81-57(100)35(18-43(68)86)76-64(107)49(28(7)8)82-60(41)103)23-112-111-22-39(59(102)73-32(53(96)75-34)11-13-45(88)89)79-54(97)33(12-14-46(90)91)72-56(99)36(19-47(92)93)74-52(95)31(66)17-42(67)85;1-2(3)4/h25-41,48-50,84H,11-24,66H2,1-10H3,(H2,67,85)(H2,68,86)(H,69,105)(H,70,106)(H,71,87)(H,72,99)(H,73,102)(H,74,95)(H,75,96)(H,76,107)(H,77,101)(H,78,94)(H,79,97)(H,80,98)(H,81,100)(H,82,103)(H,83,104)(H,88,89)(H,90,91)(H,92,93)(H,108,109);1H3,(H,3,4)/t29-,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,48-,49-,50-;/m0./s1
InChIKey
NTDAGCOLNINBIG-DVBUSZEGSA-N
Synonyms
Plecanatide acetate Plecanatide (acetate) Plecanatide acetate? ATB73284 DA-56929

Computed Properties

Structural Parameters

Heavy atom count
117
Fraction Csp3
0.67
Rotatable bonds
28
H-bond acceptors
28
H-bond donors
24
Molar refractivity
418.35
TPSA
755.43

LogP / Solubility

WLOGP
-8.06
MLOGP
-6.91
XLogP3
-8.06
Consensus LogP
-7.68
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-8.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.66
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)
-19.07

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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