ID: ALA4799333

Max Phase: Preclinical

Molecular Formula: C20H11F6N3O

Molecular Weight: 423.32

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nc2cnc(-c3ccc(F)c(C(F)(F)F)c3)cn2c1-c1c(F)cc(O)cc1F

Standard InChI:  InChI=1S/C20H11F6N3O/c1-9-19(18-14(22)5-11(30)6-15(18)23)29-8-16(27-7-17(29)28-9)10-2-3-13(21)12(4-10)20(24,25)26/h2-8,30H,1H3

Standard InChI Key:  HKSWZKUQSHICHE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 423.32

Molecular Weight (Monoisotopic): 423.0806

AlogP: 5.51

#Rotatable Bonds: 2

Polar Surface Area: 50.42

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.94

CX Basic pKa: 2.42

CX LogP: 4.28

CX LogD: 4.17

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -1.03

References

1. J. Mark F. Gardner, Nuha R. Mansour, Andrew S. Bell, Helena Helmby, Quentin Bickle.  (2021)  The discovery of a novel series of compounds with single-dose efficacy against juvenile and adult Schistosoma species,  [PMID:34280206] [10.1371/journal.pntd.0009490 ]

Source

Source(1):

• Salvensis and LSHTM Schistosomiasis screening data