GNF-Pf-3318

ID: ALA2021449

Chembl Id: CHEMBL2021449

Cas Number: 14461-05-3

PubChem CID: 70691844

Max Phase: Preclinical

Molecular Formula: C21H24N2O2

Molecular Weight: 336.44

Molecule Type: Small molecule

Names and Identifiers

Synonyms: GNF-Pf-3318 | CHEMBL2021449|14461-05-3|(S)-Quinolin-4-yl((1S,2R,4S,5R)-5-vinylquinuclidin-2-yl)methyl acetate

Canonical SMILES:  C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(C)=O)c1ccnc2ccccc12

Standard InChI:  InChI=1S/C21H24N2O2/c1-3-15-13-23-11-9-16(15)12-20(23)21(25-14(2)24)18-8-10-22-19-7-5-4-6-17(18)19/h3-8,10,15-16,20-21H,1,9,11-13H2,2H3/t15-,16-,20+,21-/m0/s1

Standard InChI Key:  NDBICTMGDYGBFE-AFMUBRCDSA-N

Alternative Forms

1. Parent:

   

   ALA2021449

   (S)-Quinolin-4-yl((1S,2R,4S,5R)-5-vinylquinuclidin-2-yl)methyl acetate

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: 336.44

Molecular Weight (Monoisotopic): 336.1838

AlogP: 3.74

#Rotatable Bonds: 4

Polar Surface Area: 42.43

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.64

CX LogP: 3.11

CX LogD: 1.85

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.63

Np Likeness Score: 0.86

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. Meister S, Plouffe DM, Kuhen KL, Bonamy GM, Wu T, Barnes SW, Bopp SE, Borboa R, Bright AT, Che J, Cohen S, Dharia NV, Gagaring K, Gettayacamin M, Gordon P, Groessl T, Kato N, Lee MC, McNamara CW, Fidock DA, Nagle A, Nam TG, Richmond W, Roland J, Rottmann M, Zhou B, Froissard P, Glynne RJ, Mazier D, Sattabongkot J, Schultz PG, Tuntland T, Walker JR, Zhou Y, Chatterjee A, Diagana TT, Winzeler EA..  (2011)  Imaging of Plasmodium liver stages to drive next-generation antimalarial drug discovery.,  334  (6061): [PMID:22096101] [10.1126/science.1211936]

Source

Source(1):

• Novartis Malaria Screening