9-((5S,8S,14S,17S,20S,29S)-8-benzyl-14-sec-butyl-5,17,20,29-tetraisopropyl-2,2,11,11,23,23-hexamethyl-4,7,10,13,16,19,22,25,28,31-decaoxo-3,6,9,12,15,18,21,24,27,30-decaazadotriacontanamido)-N-((3S,6S,11R,12S,15S)-9,12-dibenzyl-3-carbamoyl-11-hydroxy-6-isobutyl-2,16-dimethyl-5,8,14-trioxo-4,7,9,13-tetraazaheptadecan-15-yl)nonanamide

ID: ALA4874349

PubChem CID: 164626299

Max Phase: Preclinical

Molecular Formula: C94H151N17O17

Molecular Weight: 1791.34

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(C)=O)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)NCCCCCCCCC(=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

Standard InChI:  InChI=1S/C94H151N17O17/c1-24-61(16)78(106-84(121)75(58(10)11)105-85(122)76(59(12)13)107-90(127)93(20,21)108-71(115)51-97-82(119)73(56(6)7)98-62(17)112)87(124)110-94(22,23)89(126)100-68(50-64-42-34-30-35-43-64)81(118)104-77(60(14)15)86(123)109-92(18,19)88(125)96-47-39-28-26-25-27-38-46-70(114)102-74(57(8)9)83(120)99-66(49-63-40-32-29-33-41-63)69(113)53-111(52-65-44-36-31-37-45-65)91(128)101-67(48-54(2)3)80(117)103-72(55(4)5)79(95)116/h29-37,40-45,54-61,66-69,72-78,113H,24-28,38-39,46-53H2,1-23H3,(H2,95,116)(H,96,125)(H,97,119)(H,98,112)(H,99,120)(H,100,126)(H,101,128)(H,102,114)(H,103,117)(H,104,118)(H,105,122)(H,106,121)(H,107,127)(H,108,115)(H,109,123)(H,110,124)/t61-,66-,67-,68-,69+,72-,73-,74-,75-,76-,77-,78-/m0/s1

Standard InChI Key:  RAHLFFATAXQYLX-KGEGTTRMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4874349

   ---

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: 1791.34

Molecular Weight (Monoisotopic): 1790.1474

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