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

ID: ALA4522703

Cas Number: 104118-94-7

PubChem CID: 2802119

Max Phase: Preclinical

Molecular Formula: C19H24N2O

Molecular Weight: 296.41

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H24N2O/c1-19(2,3)20-12-14(22)13-21-17-10-6-4-8-15(17)16-9-5-7-11-18(16)21/h4-11,14,20,22H,12-13H2,1-3H3

Standard InChI Key:  JNCYAVIHRADDCI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   16.7060   -4.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9614   -3.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9422   -3.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6447   -2.5803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6254   -1.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2843   -4.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2769   -5.1224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6032   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525   -6.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2931   -6.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4886   -6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2435   -6.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7987   -5.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6783   -6.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9370   -5.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7463   -5.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2928   -6.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0299   -6.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2206   -7.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3300   -1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4119   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8285   -1.9689    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
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  8 13  1  0
  9 14  1  0
 14 15  2  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
  5 20  1  0
  5 21  1  0
  5 22  1  0
M  END

Alternative Forms

Associated Targets(non-human)

HSP90 (947 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L6 (7924 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 296.41Molecular Weight (Monoisotopic): 296.1889AlogP: 3.54#Rotatable Bonds: 4
Polar Surface Area: 37.19Molecular Species: BASEHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 10.03CX LogP: 3.37CX LogD: 0.84
Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.77Np Likeness Score: -0.56

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