tert-butyl (3S,6S,11R,12S,15S,24S,30S,33S,39S,42S,45S,54S)-9,12,33-tribenzyl-39-sec-butyl-3-carbamoyl-11-hydroxy-6-isobutyl-15,24,30,42,45-pentaisopropyl-2,27,27,36,36,48,48,55-octamethyl-5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53-hexadecaoxo-4,7,9,13,16,19,22,25,28,31,34,37,40,43,46,49,52-heptadecaazahexapentacontan-54-ylcarbamate

ID: ALA4867660

PubChem CID: 164618856

Max Phase: Preclinical

Molecular Formula: C97H155N19O20

Molecular Weight: 1907.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)C(C)C

Standard InChI:  InChI=1S/C97H155N19O20/c1-28-60(18)78(109-85(127)75(57(12)13)108-86(128)76(58(14)15)111-90(132)95(22,23)113-70(120)49-101-83(125)73(55(8)9)112-93(135)136-94(19,20)21)88(130)115-96(24,25)89(131)103-66(46-62-40-34-30-35-41-62)81(123)107-77(59(16)17)87(129)114-97(26,27)91(133)110-72(54(6)7)82(124)100-47-68(118)99-48-69(119)105-74(56(10)11)84(126)102-64(45-61-38-32-29-33-39-61)67(117)51-116(50-63-42-36-31-37-43-63)92(134)104-65(44-52(2)3)80(122)106-71(53(4)5)79(98)121/h29-43,52-60,64-67,71-78,117H,28,44-51H2,1-27H3,(H2,98,121)(H,99,118)(H,100,124)(H,101,125)(H,102,126)(H,103,131)(H,104,134)(H,105,119)(H,106,122)(H,107,123)(H,108,128)(H,109,127)(H,110,133)(H,111,132)(H,112,135)(H,113,120)(H,114,129)(H,115,130)/t60-,64-,65-,66-,67+,71-,72-,73-,74-,75-,76-,77-,78-/m0/s1

Standard InChI Key:  YROLDKXUBLOZKU-WRNFMVGQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4867660

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1907.42

Molecular Weight (Monoisotopic): 1906.1696

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

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Np Likeness Score: ┄

References

1. Bhattarai S, Devkota S, Wolfe MS..  (2021)  Design of Transmembrane Mimetic Structural Probes to Trap Different Stages of γ-Secretase-Substrate Interaction.,  64  (20.0): [PMID:34647731] [10.1021/acs.jmedchem.1c01395]

Source

Source(1):

• Scientific Literature