3-(1-(N-(4-((2-bromobenzyl)oxy)benzyl)formamido)-2-oxo-2-(((1R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)amino)ethyl)-6-chloro-1H-indole-2-carboxylic acid

ID: ALA4532127

PubChem CID: 155546326

Max Phase: Preclinical

Molecular Formula: C36H37BrClN3O5

Molecular Weight: 707.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)[C@H]2CC[C@@]1(C)C(NC(=O)C(c1c(C(=O)O)[nH]c3cc(Cl)ccc13)N(C=O)Cc1ccc(OCc3ccccc3Br)cc1)C2

Standard InChI:  InChI=1S/C36H37BrClN3O5/c1-35(2)23-14-15-36(35,3)29(16-23)40-33(43)32(30-26-13-10-24(38)17-28(26)39-31(30)34(44)45)41(20-42)18-21-8-11-25(12-9-21)46-19-22-6-4-5-7-27(22)37/h4-13,17,20,23,29,32,39H,14-16,18-19H2,1-3H3,(H,40,43)(H,44,45)/t23-,29?,32?,36-/m0/s1

Standard InChI Key:  OMUYGOGGWRFGKD-CAIWFWNLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4532127

   ---

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: 707.07

Molecular Weight (Monoisotopic): 705.1605

AlogP: 7.89

#Rotatable Bonds: 11

Polar Surface Area: 111.73

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.56

CX Basic pKa: ┄

CX LogP: 7.05

CX LogD: 3.69

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.14

Np Likeness Score: -0.45

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