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

ID: ALA4288911

PubChem CID: 145988153

Max Phase: Preclinical

Molecular Formula: C26H31N5O4S

Molecular Weight: 509.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)n2)c1

Standard InChI:  InChI=1S/C26H31N5O4S/c1-2-35-26(34)28-19-11-9-10-18(16-19)22-17-36-25(30-22)31-24(33)15-6-4-3-5-14-23(32)29-21-13-8-7-12-20(21)27/h7-13,16-17H,2-6,14-15,27H2,1H3,(H,28,34)(H,29,32)(H,30,31,33)

Standard InChI Key:  JADLTHLIKQJHTH-UHFFFAOYSA-N

Molfile:  

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   45.4325  -13.0511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4288911

   ---

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: 509.63

Molecular Weight (Monoisotopic): 509.2097

AlogP: 5.88

#Rotatable Bonds: 12

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: 5.01

CX LogD: 4.91

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.18

Np Likeness Score: -1.48

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