3-(4-(3-(4-tert-butylbenzoyl)thioureido)-2-methoxyphenylcarbamoyl)benzoic acid

ID: ALA2041632

Chembl Id: CHEMBL2041632

PubChem CID: 70694462

Max Phase: Preclinical

Molecular Formula: C27H27N3O5S

Molecular Weight: 505.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1cccc(C(=O)O)c1

Standard InChI:  InChI=1S/C27H27N3O5S/c1-27(2,3)19-10-8-16(9-11-19)23(31)30-26(36)28-20-12-13-21(22(15-20)35-4)29-24(32)17-6-5-7-18(14-17)25(33)34/h5-15H,1-4H3,(H,29,32)(H,33,34)(H2,28,30,31,36)

Standard InChI Key:  HWXYKPNBPFTGOD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2041632

   3-[[4-[(4-Tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]carbamoyl]benzoic acid

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: 505.60

Molecular Weight (Monoisotopic): 505.1671

AlogP: 5.07

#Rotatable Bonds: 6

Polar Surface Area: 116.76

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.88

CX Basic pKa: ┄

CX LogP: 5.75

CX LogD: 2.52

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -1.58

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