2,2',2''-((1R,5S,8S,12S,16S,20S,23R,26S,29S,32S,35S,38S,41S)-26,41-dibenzyl-32-sec-butyl-8,16-bis(3-guanidinopropyl)-35-(hydroxymethyl)-5,20-di(naphthalen-1-yl)-3,7,10,13,15,18,22,25,28,31,34,37,40,43-tetradecaoxo-45,46-dithia-2,6,9,11,14,17,21,24,27,30,33,36,39,42-tetradecaazabicyclo[21.20.4]heptatetracontane-12,29,38-triyl)triacetic acid

ID: ALA4876757

PubChem CID: 164625760

Max Phase: Preclinical

Molecular Formula: C84H104N20O21S2

Molecular Weight: 1794.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@H](c1cccc3ccccc13)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(=O)[C@H](CC(=O)O)NC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](c1cccc3ccccc13)CC(=O)N2

Standard InChI:  InChI=1S/C84H104N20O21S2/c1-3-44(2)70-81(124)98-60(39-68(110)111)75(118)95-58(35-46-20-8-5-9-21-46)74(117)100-64-43-127-126-42-63(79(122)96-57(34-45-18-6-4-7-19-45)73(116)97-59(38-67(108)109)76(119)99-62(41-105)78(121)103-70)92-66(107)37-55(51-28-14-24-47-22-10-12-26-49(47)51)93-71(114)54(31-17-33-90-83(87)88)101-84(125)102-61(40-69(112)113)77(120)104-72(115)53(30-16-32-89-82(85)86)91-65(106)36-56(94-80(64)123)52-29-15-25-48-23-11-13-27-50(48)52/h4-15,18-29,44,53-64,70,105H,3,16-17,30-43H2,1-2H3,(H,91,106)(H,92,107)(H,93,114)(H,94,123)(H,95,118)(H,96,122)(H,97,116)(H,98,124)(H,99,119)(H,100,117)(H,103,121)(H,108,109)(H,110,111)(H,112,113)(H4,85,86,89)(H4,87,88,90)(H2,101,102,125)(H,104,115,120)/t44-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,70-/m0/s1

Standard InChI Key:  KZEMWQHPGJOJKE-FCIQVOEWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4876757

   ---

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: 1794.01

Molecular Weight (Monoisotopic): 1792.7126

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. Singh SS, Mattheolabakis G, Gu X, Withers S, Dahal A, Jois S..  (2021)  A grafted peptidomimetic for EGFR heterodimerization inhibition: Implications in NSCLC models.,  216  [PMID:33667849] [10.1016/j.ejmech.2021.113312]

Source

Source(1):

• Scientific Literature