N-(4-(3-(4-(dimethylamino)phenyl)ureido)butyl)-2-mercaptoacetamide

ID: ALA5280773

Chembl Id: CHEMBL5280773

Max Phase: Preclinical

Molecular Formula: C15H24N4O2S

Molecular Weight: 324.45

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(NC(=O)NCCCCNC(=O)CS)cc1

Standard InChI:  InChI=1S/C15H24N4O2S/c1-19(2)13-7-5-12(6-8-13)18-15(21)17-10-4-3-9-16-14(20)11-22/h5-8,22H,3-4,9-11H2,1-2H3,(H,16,20)(H2,17,18,21)

Standard InChI Key:  FYIWSBSEDMXMFQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280773

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 324.45

Molecular Weight (Monoisotopic): 324.1620

AlogP: 1.70

#Rotatable Bonds: 8

Polar Surface Area: 73.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.45

CX Basic pKa: 4.52

CX LogP: 1.03

CX LogD: 1.03

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.43

Np Likeness Score: -1.53

References

1. Tavares MT, Kozikowski AP, Shen S..  (2021)  Mercaptoacetamide: A promising zinc-binding group for the discovery of selective histone deacetylase 6 inhibitors.,  209  [PMID:33035922] [10.1016/j.ejmech.2020.112887]

Source

Source(1):

• Scientific Literature