(4-(3-(3,6-dichloro-9H-carbazol-9-yl)-2-hydroxypropyl)piperazin-1-yl)(phenyl)methanone

ID: ALA4446324

PubChem CID: 2861666

Max Phase: Preclinical

Molecular Formula: C26H25Cl2N3O2

Molecular Weight: 482.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccccc1)N1CCN(CC(O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)CC1

Standard InChI:  InChI=1S/C26H25Cl2N3O2/c27-19-6-8-24-22(14-19)23-15-20(28)7-9-25(23)31(24)17-21(32)16-29-10-12-30(13-11-29)26(33)18-4-2-1-3-5-18/h1-9,14-15,21,32H,10-13,16-17H2

Standard InChI Key:  YNKKMJRVRSSQJC-UHFFFAOYSA-N

Molfile:  

 
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   20.9312   -7.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3882   -8.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5844   -8.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0373   -8.6650    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   25.5900   -3.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4446324

   [4-[3-(3,6-Dichlorocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone

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: 482.41

Molecular Weight (Monoisotopic): 481.1324

AlogP: 4.92

#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: 7.41

CX LogP: 4.84

CX LogD: 4.53

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -1.20

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