1-(3-(1,3-di(9H-carbazol-9-yl)propan-2-yloxy)-2-hydroxypropyl)-N-hydroxypiperidine-4-carboxamide

ID: ALA4878570

PubChem CID: 164626402

Max Phase: Preclinical

Molecular Formula: C36H38N4O4

Molecular Weight: 590.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NO)C1CCN(CC(O)COC(Cn2c3ccccc3c3ccccc32)Cn2c3ccccc3c3ccccc32)CC1

Standard InChI:  InChI=1S/C36H38N4O4/c41-26(21-38-19-17-25(18-20-38)36(42)37-43)24-44-27(22-39-32-13-5-1-9-28(32)29-10-2-6-14-33(29)39)23-40-34-15-7-3-11-30(34)31-12-4-8-16-35(31)40/h1-16,25-27,41,43H,17-24H2,(H,37,42)

Standard InChI Key:  OCVYWWSLZGQEHY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4878570

   ---

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: 590.72

Molecular Weight (Monoisotopic): 590.2893

AlogP: 5.57

#Rotatable Bonds: 10

Polar Surface Area: 91.89

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.08

CX Basic pKa: 8.45

CX LogP: 4.60

CX LogD: 3.84

Aromatic Rings: 6

Heavy Atoms: 44

QED Weighted: 0.14

Np Likeness Score: -0.50

References

1. Peng X, Sun Z, Kuang P, Chen J..  (2020)  Recent progress on HDAC inhibitors with dual targeting capabilities for cancer treatment.,  208  [PMID:32961382] [10.1016/j.ejmech.2020.112831]

Source

Source(1):

• Scientific Literature