3-(2-(tert-butylamino)-1-(N-(4-((3,5-difluorobenzyl)oxy)benzyl)formamido)-2-oxoethyl)-6-chloro-1H-indole-2-carboxylic acid

ID: ALA4537477

PubChem CID: 155548484

Max Phase: Preclinical

Molecular Formula: C30H28ClF2N3O5

Molecular Weight: 584.02

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(OCc2cc(F)cc(F)c2)cc1

Standard InChI:  InChI=1S/C30H28ClF2N3O5/c1-30(2,3)35-28(38)27(25-23-9-6-19(31)12-24(23)34-26(25)29(39)40)36(16-37)14-17-4-7-22(8-5-17)41-15-18-10-20(32)13-21(33)11-18/h4-13,16,27,34H,14-15H2,1-3H3,(H,35,38)(H,39,40)

Standard InChI Key:  UFEXLJCEZMUACH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   43.2619   -3.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   41.3950   -5.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5484   -3.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.7413   -3.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1901   -2.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.0891   -1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8343   -2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   45.5868   -6.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   45.5678   -8.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.5718   -6.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.1537   -0.4595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.0276   -2.3762    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 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
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 32 40  1  0
 34 41  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4537477

   ---

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: 584.02

Molecular Weight (Monoisotopic): 583.1686

AlogP: 5.99

#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: 5.11

CX LogD: 1.75

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -1.11

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