1-(9H-carbazol-9-yl)-3-(isopropylamino)propan-2-ol

ID: ALA4517797

Cas Number: 301160-08-7

PubChem CID: 2854791

Max Phase: Preclinical

Molecular Formula: C18H22N2O

Molecular Weight: 282.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)NCC(O)Cn1c2ccccc2c2ccccc21

Standard InChI:  InChI=1S/C18H22N2O/c1-13(2)19-11-14(21)12-20-17-9-5-3-7-15(17)16-8-4-6-10-18(16)20/h3-10,13-14,19,21H,11-12H2,1-2H3

Standard InChI Key:  OOXSJCXMBQQBMW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   22.3114   -3.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5977   -3.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6282   -2.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3518   -2.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3823   -1.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6893   -1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1059   -1.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8934   -3.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9071   -4.7367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2544   -5.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5177   -6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9790   -6.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1770   -6.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9137   -5.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4483   -5.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3347   -5.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5766   -5.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3711   -5.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9280   -5.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6861   -6.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8874   -6.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 11 16  1  0
 16 17  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 16 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4517797

   1-Carbazol-9-yl-3-(propan-2-ylamino)propan-2-ol

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: 282.39

Molecular Weight (Monoisotopic): 282.1732

AlogP: 3.15

#Rotatable Bonds: 5

Polar Surface Area: 37.19

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.93

CX LogP: 3.09

CX LogD: 0.63

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.75

Np Likeness Score: -0.50

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