7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid

ID: ALA4521431

PubChem CID: 138393391

Max Phase: Preclinical

Molecular Formula: C27H25N3O3

Molecular Weight: 439.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1n[nH]c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12

Standard InChI:  InChI=1S/C27H25N3O3/c1-16-24(17(2)30-29-16)22-12-6-11-20-21(26(27(31)32)28-25(20)22)13-7-15-33-23-14-5-9-18-8-3-4-10-19(18)23/h3-6,8-12,14,28H,7,13,15H2,1-2H3,(H,29,30)(H,31,32)

Standard InChI Key:  MXUJPYKOCHOAAY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.3699   -8.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9342   -3.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9253   -2.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2135   -2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5092   -2.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5217   -3.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434  -10.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2685   -7.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 23  2  0
 11 29  1  0
 14 30  1  0
  8 31  1  0
 31 32  1  0
 31 33  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4521431

   ---

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: 439.52

Molecular Weight (Monoisotopic): 439.1896

AlogP: 6.04

#Rotatable Bonds: 7

Polar Surface Area: 91.00

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.25

CX Basic pKa: 3.88

CX LogP: 4.39

CX LogD: 1.83

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.27

Np Likeness Score: -0.52

References

1. Denis C, Sopková-de Oliveira Santos J, Bureau R, Voisin-Chiret AS..  (2020)  Hot-Spots of Mcl-1 Protein.,  63  (3): [PMID:31580668] [10.1021/acs.jmedchem.9b00983]

Source

Source(1):

• Scientific Literature