tert-butyl (3S,6S,11R,12S,15S,21R,24R,30R,33R,36R,45R)-9,12-dibenzyl-30-sec-butyl-3-carbamoyl-11-hydroxy-24-((R)-1-hydroxyethyl)-6-isobutyl-15,21,33,36-tetraisopropyl-2,18,18,27,27,39,39,46-octamethyl-5,8,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,7,9,13,16,19,22,25,28,31,34,37,40,43-tetradecaazaheptatetracontan-45-ylcarbamate

ID: ALA4870824

PubChem CID: 164624295

Max Phase: Preclinical

Molecular Formula: C83H138N16O18

Molecular Weight: 1648.11

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](C(=O)N[C@@H](C(=O)NC(C)(C)C(=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@@H](C)O

Standard InChI:  InChI=1S/C83H138N16O18/c1-27-50(16)64(91-70(107)60(46(8)9)89-71(108)62(48(12)13)93-75(112)81(21,22)96-57(102)40-85-68(105)59(45(6)7)95-79(116)117-80(18,19)20)74(111)98-83(25,26)77(114)94-65(51(17)100)72(109)90-63(49(14)15)73(110)97-82(23,24)76(113)92-61(47(10)11)69(106)86-54(39-52-34-30-28-31-35-52)56(101)42-99(41-53-36-32-29-33-37-53)78(115)87-55(38-43(2)3)67(104)88-58(44(4)5)66(84)103/h28-37,43-51,54-56,58-65,100-101H,27,38-42H2,1-26H3,(H2,84,103)(H,85,105)(H,86,106)(H,87,115)(H,88,104)(H,89,108)(H,90,109)(H,91,107)(H,92,113)(H,93,112)(H,94,114)(H,95,116)(H,96,102)(H,97,110)(H,98,111)/t50-,51+,54-,55-,56+,58-,59+,60+,61-,62+,63+,64+,65+/m0/s1

Standard InChI Key:  LUZCTWIDQZLWAF-RYAAOHTHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4870824

   ---

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: 1648.11

Molecular Weight (Monoisotopic): 1647.0375

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: ┄

Heavy Atoms: ┄

QED Weighted: ┄

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