ID: ALA4569641

Max Phase: Preclinical

Molecular Formula: C24H28N6O

Molecular Weight: 416.53

Molecule Type: Unknown

Representations

Canonical SMILES:  c1cncc(-c2cc(N3CCC(CN4CCOCC4)CC3)nc(-c3ccncc3)n2)c1

Standard InChI:  InChI=1S/C24H28N6O/c1-2-21(17-26-7-1)22-16-23(28-24(27-22)20-3-8-25-9-4-20)30-10-5-19(6-11-30)18-29-12-14-31-15-13-29/h1-4,7-9,16-17,19H,5-6,10-15,18H2

Standard InChI Key:  POHPRNJDTUSRTJ-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: 416.53

Molecular Weight (Monoisotopic): 416.2325

AlogP: 3.15

#Rotatable Bonds: 5

Polar Surface Area: 67.27

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.05

CX LogP: 2.97

CX LogD: 2.23

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.63

Np Likeness Score: -1.84

References

1. Norcross NR, Baragaña B, Wilson C, Hallyburton I, Osuna-Cabello M, Norval S, Riley J, Stojanovski L, Simeons FR, Porzelle A, Grimaldi R, Wittlin S, Duffy S, Avery VM, Meister S, Sanz L, Jiménez-Díaz B, Angulo-Barturen I, Ferrer S, Martínez MS, Gamo FJ, Frearson JA, Gray DW, Fairlamb AH, Winzeler EA, Waterson D, Campbell SF, Willis P, Read KD, Gilbert IH..  (2016)  Trisubstituted Pyrimidines as Efficacious and Fast-Acting Antimalarials.,  59  (13): [PMID:27314305] [10.1021/acs.jmedchem.6b00028]

Source

Source(1):

• Scientific Literature