SID22406572

ID: ALA1497159

Chembl Id: CHEMBL1497159

PubChem CID: 2344929

Max Phase: Preclinical

Molecular Formula: C33H26N4O4

Molecular Weight: 542.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(NC(=O)COC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)c(=O)n(-c2ccccc2)n1C

Standard InChI:  InChI=1S/C33H26N4O4/c1-21-31(32(39)37(36(21)2)23-13-4-3-5-14-23)35-30(38)20-41-33(40)27-19-29(34-28-18-9-8-16-26(27)28)25-17-10-12-22-11-6-7-15-24(22)25/h3-19H,20H2,1-2H3,(H,35,38)

Standard InChI Key:  IXXOQDVJHVALDF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1497159

   [2-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate

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: 542.60

Molecular Weight (Monoisotopic): 542.1954

AlogP: 5.65

#Rotatable Bonds: 6

Polar Surface Area: 95.22

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.19

CX Basic pKa: 2.03

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.27

Np Likeness Score: -1.37

References

1. PubChem BioAssay data set, 

2. Dechering K; Duffey M.  (2022)  Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out,  [10.6019/CHEMBL4888484]

Source

Source(2):

• PubChem BioAssays
• MMV Malaria HGL