SID103905174

ID: ALA1976396

PubChem CID: 49830852

Max Phase: Preclinical

Molecular Formula: C36H39N3O6

Molecular Weight: 609.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)NCCOCCOCCN)ccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12

Standard InChI:  InChI=1S/C36H39N3O6/c1-24-23-26(35(40)38-17-20-44-22-21-43-19-16-37)14-15-27(24)29-10-5-11-30-31(34(36(41)42)39-33(29)30)12-6-18-45-32-13-4-8-25-7-2-3-9-28(25)32/h2-5,7-11,13-15,23,39H,6,12,16-22,37H2,1H3,(H,38,40)(H,41,42)

Standard InChI Key:  IEENGAUHBMOIFE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 29 34  2  0
 30 33  2  0
 32 35  1  0
 32 36  2  0
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 34 38  1  0
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 36 39  1  0
 38 39  2  0
 40 41  1  0
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 44 45  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1976396

   7-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 609.72

Molecular Weight (Monoisotopic): 609.2839

AlogP: 5.73

#Rotatable Bonds: 16

Polar Surface Area: 135.90

Molecular Species: ZWITTERION

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.44

CX Basic pKa: 9.44

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.10

Np Likeness Score: -0.51

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays