NA

ID: ALA4847480

PubChem CID: 164615460

Max Phase: Preclinical

Molecular Formula: C81H97N19O17S2

Molecular Weight: 1672.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@H](c2cccc3ccccc23)NC(=O)N[C@H]2CSSC[C@H](NC(=O)C[C@H](c3cccc4ccccc34)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC2=O

Standard InChI:  InChI=1S/C81H97N19O17S2/c82-79(83)86-33-13-29-53-69(107)91-55(51-27-11-23-47-21-7-9-25-49(47)51)39-66(102)89-61-43-118-119-44-62(75(113)93-58(38-46-19-5-2-6-20-46)71(109)95-60(42-68(105)106)73(111)98-72(110)59(41-67(103)104)94-70(108)57(92-74(61)112)37-45-17-3-1-4-18-45)97-81(117)96-56(52-28-12-24-48-22-8-10-26-50(48)52)40-65(101)88-54(30-14-34-87-80(84)85)77(115)100-36-16-32-64(100)78(116)99-35-15-31-63(99)76(114)90-53/h1-12,17-28,53-64H,13-16,29-44H2,(H,88,101)(H,89,102)(H,90,114)(H,91,107)(H,92,112)(H,93,113)(H,94,108)(H,95,109)(H,103,104)(H,105,106)(H4,82,83,86)(H4,84,85,87)(H2,96,97,117)(H,98,110,111)/t53-,54-,55+,56+,57-,58-,59-,60-,61-,62-,63+,64-/m0/s1

Standard InChI Key:  SZANZOGXLQNHNL-WINQALSNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4847480

   ---

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: 1672.92

Molecular Weight (Monoisotopic): 1671.6751

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