SID49671817

ID: ALA1593516

Chembl Id: CHEMBL1593516

Cas Number: 253449-12-6

PubChem CID: 2802138

Max Phase: Preclinical

Molecular Formula: C20H22Cl2N2O

Molecular Weight: 377.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC(CN1CCCCC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21

Standard InChI:  InChI=1S/C20H22Cl2N2O/c21-14-4-6-19-17(10-14)18-11-15(22)5-7-20(18)24(19)13-16(25)12-23-8-2-1-3-9-23/h4-7,10-11,16,25H,1-3,8-9,12-13H2

Standard InChI Key:  DUPVGFMKXACAET-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1593516

   1-(3,6-Dichloro-carbazol-9-yl)-3-piperidin-1-yl-propan-2-ol

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: 377.32

Molecular Weight (Monoisotopic): 376.1109

AlogP: 4.95

#Rotatable Bonds: 4

Polar Surface Area: 28.40

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.63

CX LogP: 4.76

CX LogD: 2.55

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -1.02

References

1. PubChem BioAssay data set, 

2. Liebens V, Gerits E, Knapen WJ, Swings T, Beullens S, Steenackers HP, Robijns S, Lippell A, O'Neill AJ, Veber M, Fröhlich M, Krona A, Lövenklev M, Corbau R, Marchand A, Chaltin P, De Brucker K, Thevissen K, Cammue BP, Fauvart M, Verstraeten N, Michiels J..  (2014)  Identification and characterization of an anti-pseudomonal dichlorocarbazol derivative displaying anti-biofilm activity.,  24  (23): [PMID:25453797] [10.1016/j.bmcl.2014.10.039]

3. Dziwornu GA, Attram HD, Gachuhi S, Chibale K..  (2020)  Chemotherapy for human schistosomiasis: how far have we come? What's new? Where do we go from here?,  11  (4.0): [PMID:33479649] [10.1039/D0MD00062K]

4. Wang G, Sun S, Guo H..  (2022)  Current status of carbazole hybrids as anticancer agents.,  229  [PMID:34838335] [10.1016/j.ejmech.2021.113999]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays