DDD00098223

ID: ALA5305946

Chembl Id: CHEMBL5305946

Max Phase: Preclinical

Molecular Formula: C24H17ClN2O5

Molecular Weight: 448.86

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc2ncc(C(=O)O)c(Nc3ccc(OCc4ccccc4Cl)cc3)c2c1

Standard InChI:  InChI=1S/C24H17ClN2O5/c25-20-4-2-1-3-15(20)13-32-17-8-6-16(7-9-17)27-22-18-11-14(23(28)29)5-10-21(18)26-12-19(22)24(30)31/h1-12H,13H2,(H,26,27)(H,28,29)(H,30,31)

Standard InChI Key:  UYSOPUWLADOYIS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5305946

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 448.86

Molecular Weight (Monoisotopic): 448.0826

AlogP: 5.61

#Rotatable Bonds: 7

Polar Surface Area: 108.75

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.15

CX Basic pKa: 7.43

CX LogP: 4.59

CX LogD: 1.04

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -1.18

References

1. Izquierdo, M; Lin, D; De Rycker, M.  (2023)  RapidFire TcLAP Compounds Screening,  [10.6019/CHEMBL5305021]

Source

Source(1):

• University of Dundee - T. cruzi data