3-(2-(tert-butylamino)-1-(N-(4-((3,4-dichlorobenzyl)oxy)benzyl)formamido)-2-oxoethyl)-6-chloro-1H-indole-2-carboxylic acid

ID: ALA4535119

PubChem CID: 155547556

Max Phase: Preclinical

Molecular Formula: C30H28Cl3N3O5

Molecular Weight: 616.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1

Standard InChI:  InChI=1S/C30H28Cl3N3O5/c1-30(2,3)35-28(38)27(25-21-10-7-19(31)13-24(21)34-26(25)29(39)40)36(16-37)14-17-4-8-20(9-5-17)41-15-18-6-11-22(32)23(33)12-18/h4-13,16,27,34H,14-15H2,1-3H3,(H,35,38)(H,39,40)

Standard InChI Key:  HIWJCCRUFKOHBM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   43.5343  -18.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3196  -18.9308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.8072  -18.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3233  -17.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5804  -16.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3878  -16.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0301  -16.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   41.3896  -19.0830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   44.2872  -15.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7369  -14.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   41.8699  -15.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0234  -13.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.2163  -14.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6651  -13.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.3723  -12.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5641  -12.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3093  -13.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8614  -13.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0618  -17.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.6323  -18.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0428  -18.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.0468  -17.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.6287  -11.2846    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   38.0121  -11.6256    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
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 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 11 36  2  0
  8 37  1  0
 37 38  1  0
 37 39  2  0
 32 40  1  0
 33 41  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4535119

   ---

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: 616.93

Molecular Weight (Monoisotopic): 615.1095

AlogP: 7.02

#Rotatable Bonds: 10

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: 6.03

CX LogD: 2.68

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.17

Np Likeness Score: -1.03

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