(E)-tert-Butyl (2-(2-Methyl-1H-indol-3-yl)ethyl)(4-(3-oxo-3-(2-propylhydrazinyl)prop-1-en-1-yl)benzyl)carbamate

ID: ALA4580907

PubChem CID: 155561265

Max Phase: Preclinical

Molecular Formula: C29H38N4O3

Molecular Weight: 490.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)C(=O)OC(C)(C)C)cc1

Standard InChI:  InChI=1S/C29H38N4O3/c1-6-18-30-32-27(34)16-15-22-11-13-23(14-12-22)20-33(28(35)36-29(3,4)5)19-17-24-21(2)31-26-10-8-7-9-25(24)26/h7-16,30-31H,6,17-20H2,1-5H3,(H,32,34)/b16-15+

Standard InChI Key:  RQNUUDSNIYAPPO-FOCLMDBBSA-N

Molfile:  

 
     RDKit          2D

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 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4580907

   ---

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: 490.65

Molecular Weight (Monoisotopic): 490.2944

AlogP: 5.50

#Rotatable Bonds: 10

Polar Surface Area: 86.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.80

CX Basic pKa: 4.39

CX LogP: 5.29

CX LogD: 5.29

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.20

Np Likeness Score: -0.96

References

1. Li X, Jiang Y, Peterson YK, Xu T, Himes RA, Luo X, Yin G, Inks ES, Dolloff N, Halene S, Chan SSL, Chou CJ..  (2020)  Design of Hydrazide-Bearing HDACIs Based on Panobinostat and Their p53 and FLT3-ITD Dependency in Antileukemia Activity.,  63  (10): [PMID:32321249] [10.1021/acs.jmedchem.0c00442]

Source

Source(1):

• Scientific Literature