ID: ALA4877173

Max Phase: Preclinical

Molecular Formula: C24H23N3O5S3

Molecular Weight: 529.67

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)N[C@@H](CSCc2ccccc2)C(=O)Nc2nc3cc(O)c(O)cc3s2)cc1

Standard InChI:  InChI=1S/C24H23N3O5S3/c1-15-7-9-17(10-8-15)35(31,32)27-19(14-33-13-16-5-3-2-4-6-16)23(30)26-24-25-18-11-20(28)21(29)12-22(18)34-24/h2-12,19,27-29H,13-14H2,1H3,(H,25,26,30)/t19-/m0/s1

Standard InChI Key:  ORWVNLYNIYIKKX-IBGZPJMESA-N

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

Properties

Molecular Weight: 529.67

Molecular Weight (Monoisotopic): 529.0800

AlogP: 4.23

#Rotatable Bonds: 9

Polar Surface Area: 128.62

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.61

CX Basic pKa: 0.16

CX LogP: 5.07

CX LogD: 4.86

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.24

Np Likeness Score: -1.46

References

1. Maus H, Barthels F, Hammerschmidt SJ, Kopp K, Millies B, Gellert A, Ruggieri A, Schirmeister T..  (2021)  SAR of novel benzothiazoles targeting an allosteric pocket of DENV and ZIKV NS2B/NS3 proteases.,  47  [PMID:34509861] [10.1016/j.bmc.2021.116392]

Source

Source(1):

• Scientific Literature