N-{4-[(2-Aminophenyl)carbamoyl]benzyl}-N-[2-(benzylamino)-2-oxoethyl]-4-(dimethyl-amino)benzamide

ID: ALA4474656

PubChem CID: 155537112

Max Phase: Preclinical

Molecular Formula: C32H33N5O3

Molecular Weight: 535.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1

Standard InChI:  InChI=1S/C32H33N5O3/c1-36(2)27-18-16-26(17-19-27)32(40)37(22-30(38)34-20-23-8-4-3-5-9-23)21-24-12-14-25(15-13-24)31(39)35-29-11-7-6-10-28(29)33/h3-19H,20-22,33H2,1-2H3,(H,34,38)(H,35,39)

Standard InChI Key:  SIRNCVDOMIOFAK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4474656

   ---

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: 535.65

Molecular Weight (Monoisotopic): 535.2583

AlogP: 4.55

#Rotatable Bonds: 10

Polar Surface Area: 107.77

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.67

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.26

Np Likeness Score: -1.48

References

1. Krieger V, Hamacher A, Cao F, Stenzel K, Gertzen CGW, Schäker-Hübner L, Kurz T, Gohlke H, Dekker FJ, Kassack MU, Hansen FK..  (2019)  Synthesis of Peptoid-Based Class I-Selective Histone Deacetylase Inhibitors with Chemosensitizing Properties.,  62  (24): [PMID:31762274] [10.1021/acs.jmedchem.9b01489]

Source

Source(1):

• Scientific Literature