GNF-Pf-2067

ID: ALA2305514

Chembl Id: CHEMBL2305514

Cas Number: 910879-22-0

PubChem CID: 688077

Max Phase: Preclinical

Molecular Formula: C20H26N2O2

Molecular Weight: 326.44

Molecule Type: Small molecule

Names and Identifiers

Synonyms: GNF-Pf-2067 | GNF-Pf-2067|CHEMBL2305514|(3S,8alpha,9R)-10,11-Dihydro-6'-methoxycinchonan-9-ol|DTXSID501231944|910879-22-0

Canonical SMILES:  CC[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12

Standard InChI:  InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14+,19+,20-/m1/s1

Standard InChI Key:  LJOQGZACKSYWCH-BBNYVJOESA-N

Alternative Forms

1. Parent:

   

   ALA2305514

   (3S,8alpha,9R)-10,11-Dihydro-6'-methoxycinchonan-9-ol

Molecule Features

Natural Product: Yes

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: 326.44

Molecular Weight (Monoisotopic): 326.1994

AlogP: 3.40

#Rotatable Bonds: 4

Polar Surface Area: 45.59

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.89

CX Basic pKa: 9.18

CX LogP: 2.82

CX LogD: 1.04

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.94

Np Likeness Score: 0.60

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]

Source

Source(1):

• Novartis Malaria Screening