N-(4,5-dihydroacenaphtho[5,4-d]thiazol-8-yl)-2-(4-methylphenylsulfonamido)benzamide

ID: ALA4472741

Chembl Id: CHEMBL4472741

Cas Number: 361173-49-1

PubChem CID: 5214717

Max Phase: Preclinical

Molecular Formula: C27H21N3O3S2

Molecular Weight: 499.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)cc1

Standard InChI:  InChI=1S/C27H21N3O3S2/c1-16-9-13-19(14-10-16)35(32,33)30-22-8-3-2-6-20(22)26(31)29-27-28-25-21-7-4-5-17-11-12-18(24(17)21)15-23(25)34-27/h2-10,13-15,30H,11-12H2,1H3,(H,28,29,31)

Standard InChI Key:  CIHQUXBPVARSBW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4472741

   2-(4-methylbenzenesulfonamido)-N-{5-thia-3-azatetracyclo[6.6.1.0^{2,6}.0^{11,15}]pentadeca-1(15),2(6),3,7,11,13-hexaen-4-yl}benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 499.62

Molecular Weight (Monoisotopic): 499.1024

AlogP: 5.91

#Rotatable Bonds: 5

Polar Surface Area: 88.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.26

CX Basic pKa: ┄

CX LogP: 6.44

CX LogD: 6.13

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -1.83

References

1. Ren J, Ojeda I, Patel M, Johnson ME, Lee H..  (2019)  Exploring small molecules with pan-genotypic inhibitory activities against hepatitis C virus NS3/4A serine protease.,  29  (16): [PMID:31201062] [10.1016/j.bmcl.2019.06.009]

Source

Source(1):

• Scientific Literature