2-(3-(9H-carbazol-9-yl)-2-hydroxypropylamino)-2-methylpropan-1-ol

ID: ALA4544670

PubChem CID: 3147874

Max Phase: Preclinical

Molecular Formula: C19H24N2O2

Molecular Weight: 312.41

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H24N2O2/c1-19(2,13-22)20-11-14(23)12-21-17-9-5-3-7-15(17)16-8-4-6-10-18(16)21/h3-10,14,20,22-23H,11-13H2,1-2H3

Standard InChI Key:  MDFIURJBFJDUJH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    9.6925   -3.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2566   -4.2161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5812   -2.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6122   -2.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4132   -5.4526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7662   -5.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7053   -7.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307   -6.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0879   -5.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8829   -5.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4474   -6.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2129   -7.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4179   -7.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
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  4  5  1  0
  5  6  1  0
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 18 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4544670

   2-((3-(9H-carbazol-9-yl)-2-hydroxypropyl)amino)-2-methylpropan-1-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: 312.41

Molecular Weight (Monoisotopic): 312.1838

AlogP: 2.52

#Rotatable Bonds: 6

Polar Surface Area: 57.42

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.45

CX LogP: 2.33

CX LogD: 0.30

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: -0.53

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