SID22413338

ID: ALA1421500

Chembl Id: CHEMBL1421500

Cas Number: 443292-48-6

PubChem CID: 1227109

Max Phase: Preclinical

Molecular Formula: C22H27N3O2S

Molecular Weight: 397.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1

Standard InChI:  InChI=1S/C22H27N3O2S/c1-22(2,3)17-6-4-16(5-7-17)20(26)24-21(28)23-18-8-10-19(11-9-18)25-12-14-27-15-13-25/h4-11H,12-15H2,1-3H3,(H2,23,24,26,28)

Standard InChI Key:  FXVYSKNHJVPCAV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1421500

   4-tert-butyl-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide

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: 397.54

Molecular Weight (Monoisotopic): 397.1824

AlogP: 3.95

#Rotatable Bonds: 3

Polar Surface Area: 53.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.24

CX Basic pKa: 1.18

CX LogP: 5.04

CX LogD: 5.04

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.77

Np Likeness Score: -2.07

References

1. PubChem BioAssay data set, 

2. Burgeson JR, Moore AL, Boutilier JK, Cerruti NR, Gharaibeh DN, Lovejoy CE, Amberg SM, Hruby DE, Tyavanagimatt SR, Allen RD, Dai D..  (2012)  SAR analysis of a series of acylthiourea derivatives possessing broad-spectrum antiviral activity.,  22  (13): [PMID:22664128] [10.1016/j.bmcl.2012.05.035]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays