tert-butyl 3-(2-(8-(2-aminophenylamino)-8-oxooctanamido)thiazol-4-yl)phenylcarbamate

ID: ALA4277593

PubChem CID: 145984617

Max Phase: Preclinical

Molecular Formula: C28H35N5O4S

Molecular Weight: 537.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)n2)c1

Standard InChI:  InChI=1S/C28H35N5O4S/c1-28(2,3)37-27(36)30-20-12-10-11-19(17-20)23-18-38-26(32-23)33-25(35)16-7-5-4-6-15-24(34)31-22-14-9-8-13-21(22)29/h8-14,17-18H,4-7,15-16,29H2,1-3H3,(H,30,36)(H,31,34)(H,32,33,35)

Standard InChI Key:  SSGXGSMTAIQPMA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 32 33  1  0
 32 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4277593

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 537.69

Molecular Weight (Monoisotopic): 537.2410

AlogP: 6.66

#Rotatable Bonds: 11

Polar Surface Area: 135.44

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.96

CX Basic pKa: 3.45

CX LogP: 5.71

CX LogD: 5.61

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.16

Np Likeness Score: -1.43

References

1. Adhikari N, Amin SA, Trivedi P, Jha T, Ghosh B..  (2018)  HDAC3 is a potential validated target for cancer: An overview on the benzamide-based selective HDAC3 inhibitors through comparative SAR/QSAR/QAAR approaches.,  157  [PMID:30179749] [10.1016/j.ejmech.2018.08.081]

Source

Source(1):

• Scientific Literature