(4-(3-(9H-carbazol-9-yl)-2-hydroxypropyl)piperazin-1-yl)(phenyl)methanone

ID: ALA4587756

Cas Number: 293329-71-2

PubChem CID: 3116824

Max Phase: Preclinical

Molecular Formula: C26H27N3O2

Molecular Weight: 413.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccccc1)N1CCN(CC(O)Cn2c3ccccc3c3ccccc32)CC1

Standard InChI:  InChI=1S/C26H27N3O2/c30-21(18-27-14-16-28(17-15-27)26(31)20-8-2-1-3-9-20)19-29-24-12-6-4-10-22(24)23-11-5-7-13-25(23)29/h1-13,21,30H,14-19H2

Standard InChI Key:  RUTWJFHUJLHOGI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4587756

   [4-(3-Carbazol-9-yl-2-hydroxy-propyl)-piperazin-1-yl]-phenyl-methanone

Molecule Features

Natural Product: Yes

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: 413.52

Molecular Weight (Monoisotopic): 413.2103

AlogP: 3.61

#Rotatable Bonds: 5

Polar Surface Area: 48.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.43

CX LogP: 3.63

CX LogD: 3.31

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -1.01

References

1. Wang T, Mäser P, Picard D..  (2016)  Inhibition of Plasmodium falciparum Hsp90 Contributes to the Antimalarial Activities of Aminoalcohol-carbazoles.,  59  (13): [PMID:27312008] [10.1021/acs.jmedchem.6b00591]

Source

Source(1):

• Scientific Literature