tert-butyl (3S,6S,11R,12S,15S,29R,32R,38R,41R,44R,53R)-9,12-dibenzyl-38-sec-butyl-3-carbamoyl-11-hydroxy-32-((R)-1-hydroxyethyl)-6-isobutyl-15,29,41,44-tetraisopropyl-2,26,26,35,35,47,47,54-octamethyl-5,8,14,17,25,28,31,34,37,40,43,46,49,52-tetradecaoxo-4,7,9,13,16,24,27,30,33,36,39,42,45,48,51-pentadecaazapentapentacontan-53-ylcarbamate

ID: ALA4874185

PubChem CID: 164627578

Max Phase: Preclinical

Molecular Formula: C90H151N17O19

Molecular Weight: 1775.30

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)NCCCCCCC(=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/C90H151N17O19/c1-27-56(16)71(100-77(116)68(53(10)11)98-78(117)69(54(12)13)101-83(122)89(23,24)104-64(111)46-93-75(114)66(51(6)7)103-86(125)126-87(18,19)20)81(120)106-90(25,26)84(123)102-72(57(17)108)79(118)99-70(55(14)15)80(119)105-88(21,22)82(121)92-43-37-29-28-36-42-63(110)96-67(52(8)9)76(115)94-60(45-58-38-32-30-33-39-58)62(109)48-107(47-59-40-34-31-35-41-59)85(124)95-61(44-49(2)3)74(113)97-65(50(4)5)73(91)112/h30-35,38-41,49-57,60-62,65-72,108-109H,27-29,36-37,42-48H2,1-26H3,(H2,91,112)(H,92,121)(H,93,114)(H,94,115)(H,95,124)(H,96,110)(H,97,113)(H,98,117)(H,99,118)(H,100,116)(H,101,122)(H,102,123)(H,103,125)(H,104,111)(H,105,119)(H,106,120)/t56-,57+,60-,61-,62+,65-,66+,67-,68+,69+,70+,71+,72+/m0/s1

Standard InChI Key:  FASQUNDFXUVKLF-BDAOQKFNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4874185

   ---

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: 1775.30

Molecular Weight (Monoisotopic): 1774.1372

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