4-(3-(4-phenylpiperazin-1-yl)propoxy)-9H-carbazole

ID: ALA4637718

PubChem CID: 156011380

Max Phase: Preclinical

Molecular Formula: C25H27N3O

Molecular Weight: 385.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(N2CCN(CCCOc3cccc4[nH]c5ccccc5c34)CC2)cc1

Standard InChI:  InChI=1S/C25H27N3O/c1-2-8-20(9-3-1)28-17-15-27(16-18-28)14-7-19-29-24-13-6-12-23-25(24)21-10-4-5-11-22(21)26-23/h1-6,8-13,26H,7,14-19H2

Standard InChI Key:  AICURCPXKFTXPV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   43.3412  -19.9698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.9059  -19.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1883  -19.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6277  -19.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.9831  -20.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6557  -20.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   44.7839  -20.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.0745  -21.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5053  -21.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5157  -21.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2363  -22.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.9467  -21.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.9320  -21.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2110  -20.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4637718

   ---

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: 385.51

Molecular Weight (Monoisotopic): 385.2154

AlogP: 4.91

#Rotatable Bonds: 6

Polar Surface Area: 31.50

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.03

CX LogP: 4.75

CX LogD: 4.03

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -0.83

References

1. Chang Q, Long J, Hu L, Chen Z, Li Q, Hu G..  (2020)  Drug repurposing and rediscovery: Design, synthesis and preliminary biological evaluation of 1-arylamino-3-aryloxypropan-2-ols as anti-melanoma agents.,  28  (9): [PMID:32216987] [10.1016/j.bmc.2020.115404]

Source

Source(1):

• Scientific Literature