rac-1-((9H-carbazol-4-yl)oxy)-3-(4-(pyridin-2-yl)piperazin-1-yl)propan-2-ol

ID: ALA4638494

PubChem CID: 156012384

Max Phase: Preclinical

Molecular Formula: C24H26N4O2

Molecular Weight: 402.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  OC(COc1cccc2[nH]c3ccccc3c12)CN1CCN(c2ccccn2)CC1

Standard InChI:  InChI=1S/C24H26N4O2/c29-18(16-27-12-14-28(15-13-27)23-10-3-4-11-25-23)17-30-22-9-5-8-21-24(22)19-6-1-2-7-20(19)26-21/h1-11,18,26,29H,12-17H2

Standard InChI Key:  UNLURZYRMFQZBM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   29.8964  -27.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   32.7622  -27.2630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0538  -27.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.9221  -28.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9075  -27.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4638494

   ---

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: 402.50

Molecular Weight (Monoisotopic): 402.2056

AlogP: 3.28

#Rotatable Bonds: 6

Polar Surface Area: 64.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.30

CX LogP: 3.44

CX LogD: 3.18

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -1.12

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