ID: ALA4554726

Max Phase: Preclinical

Molecular Formula: C18H19N3O4S

Molecular Weight: 373.43

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(CNC(=O)c2ccc3nc(N)sc3c2)cc(OC)c1OC

Standard InChI:  InChI=1S/C18H19N3O4S/c1-23-13-6-10(7-14(24-2)16(13)25-3)9-20-17(22)11-4-5-12-15(8-11)26-18(19)21-12/h4-8H,9H2,1-3H3,(H2,19,21)(H,20,22)

Standard InChI Key:  VSAXNYJAYUJMFU-UHFFFAOYSA-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: 373.43

Molecular Weight (Monoisotopic): 373.1096

AlogP: 2.83

#Rotatable Bonds: 6

Polar Surface Area: 95.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.13

CX LogP: 2.29

CX LogD: 2.29

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: -1.32

References

1. Linciano P, Pozzi C, Iacono LD, di Pisa F, Landi G, Bonucci A, Gul S, Kuzikov M, Ellinger B, Witt G, Santarem N, Baptista C, Franco C, Moraes CB, Müller W, Wittig U, Luciani R, Sesenna A, Quotadamo A, Ferrari S, Pöhner I, Cordeiro-da-Silva A, Mangani S, Costantino L, Costi MP..  (2019)  Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.,  62  (8): [PMID:30908048] [10.1021/acs.jmedchem.8b02021]

Source

Source(1):

• Scientific Literature