4-(1-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-1H-indol-3-yl)butanoic acid

ID: ALA4792905

PubChem CID: 156767236

Max Phase: Preclinical

Molecular Formula: C27H35N3O3

Molecular Weight: 449.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1N1CCN(CCCCn2cc(CCCC(=O)O)c3ccccc32)CC1

Standard InChI:  InChI=1S/C27H35N3O3/c1-33-26-13-5-4-12-25(26)29-19-17-28(18-20-29)15-6-7-16-30-21-22(9-8-14-27(31)32)23-10-2-3-11-24(23)30/h2-5,10-13,21H,6-9,14-20H2,1H3,(H,31,32)

Standard InChI Key:  YZCQTZCKJQJPLF-UHFFFAOYSA-N

Molfile:  

 
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  1  2  2  0
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 31 25  1  0
 27 32  1  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4792905

   ---

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: 449.60

Molecular Weight (Monoisotopic): 449.2678

AlogP: 4.66

#Rotatable Bonds: 11

Polar Surface Area: 57.94

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.45

CX Basic pKa: 8.24

CX LogP: 2.29

CX LogD: 2.26

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -1.06

References

1. Zeng LY,Yang F,Chen K,Zeng Y,Jiang Z,Liu S,Xi B.  (2020)  The one-pot synthesis of butyl-1H-indol-3-alkylcarboxylic acid derivatives in ionic liquid as potent dual-acting agent for management of BPH.,  205  [PMID:32949920] [10.1016/j.ejmech.2020.112616]

Source

Source(1):

• Scientific Literature