ID: ALA345146

Max Phase: Preclinical

Molecular Formula: C13H18ClN5

Molecular Weight: 279.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C13H18ClN5/c1-8(2)13(3)18-11(15)17-12(16)19(13)10-6-4-9(14)5-7-10/h4-8H,1-3H3,(H4,15,16,17,18)

Standard InChI Key:  FDDMHKFXNLKISO-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

Properties

Molecular Weight: 279.78

Molecular Weight (Monoisotopic): 279.1251

AlogP: 2.16

#Rotatable Bonds: 2

Polar Surface Area: 80.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.23

CX LogP: 2.82

CX LogD: 1.94

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.87

Np Likeness Score: -0.42

References

1. Kamchonwongpaisan S, Quarrell R, Charoensetakul N, Ponsinet R, Vilaivan T, Vanichtanankul J, Tarnchompoo B, Sirawaraporn W, Lowe G, Yuthavong Y..  (2004)  Inhibitors of multiple mutants of Plasmodium falciparum dihydrofolate reductase and their antimalarial activities.,  47  (3): [PMID:14736247] [10.1021/jm030165t]

2. Tonelli M, Naesens L, Gazzarrini S, Santucci M, Cichero E, Tasso B, Moroni A, Costi MP, Loddo R..  (2017)  Host dihydrofolate reductase (DHFR)-directed cycloguanil analogues endowed with activity against influenza virus and respiratory syncytial virus.,  135  [PMID:28477572] [10.1016/j.ejmech.2017.04.070]

Source

Source(1):

• Scientific Literature