GNF-Pf-1678

ID: ALA580340

Chembl Id: CHEMBL580340

PubChem CID: 2910633

Max Phase: Preclinical

Molecular Formula: C20H19ClN4O

Molecular Weight: 330.39

Molecule Type: Small molecule

Names and Identifiers

Synonyms: GNF-Pf-1678 | MLS000662793|GNF-Pf-1678|SMR000270242|N~4~-(2-furylmethyl)-N~2~-(3-methylphenyl)-2,4-quinazolinediamine hydrochloride|CHEMBL580340|REGID_for_CID_2910633|AKOS034459203|SR-01000490626|SR-01000490626-1|Z56833757

Canonical SMILES:  Cc1cccc(Nc2nc(NCc3ccco3)c3ccccc3n2)c1.Cl

Standard InChI:  InChI=1S/C20H18N4O.ClH/c1-14-6-4-7-15(12-14)22-20-23-18-10-3-2-9-17(18)19(24-20)21-13-16-8-5-11-25-16;/h2-12H,13H2,1H3,(H2,21,22,23,24);1H

Standard InChI Key:  NRPLBPOGGORNDR-UHFFFAOYSA-N

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: 330.39

Molecular Weight (Monoisotopic): 330.1481

AlogP: 4.89

#Rotatable Bonds: 5

Polar Surface Area: 62.98

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.77

CX Basic pKa: 4.93

CX LogP: 4.91

CX LogD: 4.91

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.55

Np Likeness Score: -1.83

References

1. Plouffe D, Brinker A, McNamara C, Henson K, Kato N, Kuhen K, Nagle A, Adrián F, Matzen JT, Anderson P, Nam TG, Gray NS, Chatterjee A, Janes J, Yan SF, Trager R, Caldwell JS, Schultz PG, Zhou Y, Winzeler EA..  (2008)  In silico activity profiling reveals the mechanism of action of antimalarials discovered in a high-throughput screen.,  105  (26): [PMID:18579783] [10.1073/pnas.0802982105]

2. PubChem BioAssay data set, 

Source

Source(2):

• Novartis Malaria Screening
• PubChem BioAssays