ID: ALA198043

Max Phase: Preclinical

Molecular Formula: C20H24N2O5

Molecular Weight: 372.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(OCC1C=CC(n2ccc(=O)[nH]c2=O)O1)C12CC3CCCC(C1)C3C2

Standard InChI:  InChI=1S/C20H24N2O5/c23-16-6-7-22(19(25)21-16)17-5-4-14(27-17)11-26-18(24)20-8-12-2-1-3-13(9-20)15(12)10-20/h4-7,12-15,17H,1-3,8-11H2,(H,21,23,25)

Standard InChI Key:  SKJUKNSINSATBL-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: 372.42

Molecular Weight (Monoisotopic): 372.1685

AlogP: 1.75

#Rotatable Bonds: 4

Polar Surface Area: 90.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.70

CX Basic pKa:

CX LogP: 2.42

CX LogD: 2.41

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.64

Np Likeness Score: 0.91

References

1. Nguyen C, Kasinathan G, Leal-Cortijo I, Musso-Buendia A, Kaiser M, Brun R, Ruiz-Pérez LM, Johansson NG, González-Pacanowska D, Gilbert IH..  (2005)  Deoxyuridine triphosphate nucleotidohydrolase as a potential antiparasitic drug target.,  48  (19): [PMID:16161998] [10.1021/jm050111e]

Source

Source(1):

• Scientific Literature