4-tert-butyl-N-(4-(piperidin-1-yl)phenylcarbamothioyl)benzamide

ID: ALA2041643

Chembl Id: CHEMBL2041643

PubChem CID: 2722101

Max Phase: Preclinical

Molecular Formula: C23H29N3OS

Molecular Weight: 395.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)cc2)cc1

Standard InChI:  InChI=1S/C23H29N3OS/c1-23(2,3)18-9-7-17(8-10-18)21(27)25-22(28)24-19-11-13-20(14-12-19)26-15-5-4-6-16-26/h7-14H,4-6,15-16H2,1-3H3,(H2,24,25,27,28)

Standard InChI Key:  UOVMXNOKZWKRCH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2041643

   4-tert-butyl-N-[(4-piperidin-1-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: 395.57

Molecular Weight (Monoisotopic): 395.2031

AlogP: 5.10

#Rotatable Bonds: 3

Polar Surface Area: 44.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.24

CX Basic pKa: 5.31

CX LogP: 6.11

CX LogD: 6.11

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -1.90

References

1. 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(1):

• Scientific Literature