Ethyl 3-(2-(tert-butylamino)-2-oxo-1-(N-(4-phenethoxybenzyl)formamido)ethyl)-6-chloro-1H-indole-2-carboxylate

ID: ALA4483530

PubChem CID: 155540700

Max Phase: Preclinical

Molecular Formula: C33H36ClN3O5

Molecular Weight: 590.12

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(C=O)Cc1ccc(OCCc2ccccc2)cc1

Standard InChI:  InChI=1S/C33H36ClN3O5/c1-5-41-32(40)29-28(26-16-13-24(34)19-27(26)35-29)30(31(39)36-33(2,3)4)37(21-38)20-23-11-14-25(15-12-23)42-18-17-22-9-7-6-8-10-22/h6-16,19,21,30,35H,5,17-18,20H2,1-4H3,(H,36,39)

Standard InChI Key:  QKKNEVPQNWKWHX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4483530

   ---

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: 590.12

Molecular Weight (Monoisotopic): 589.2343

AlogP: 6.23

#Rotatable Bonds: 12

Polar Surface Area: 100.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.34

CX Basic pKa: ┄

CX LogP: 5.82

CX LogD: 5.82

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: -0.97

References

1. Neochoritis CG, Atmaj J, Twarda-Clapa A, Surmiak E, Skalniak L, Köhler LM, Muszak D, Kurpiewska K, Kalinowska-Tłuścik J, Beck B, Holak TA, Dömling A..  (2019)  Hitting on the move: Targeting intrinsically disordered protein states of the MDM2-p53 interaction.,  182  [PMID:31421630] [10.1016/j.ejmech.2019.111588]

Source

Source(1):

• Scientific Literature