ID: ALA369937

Max Phase: Preclinical

Molecular Formula: C28H24N2O4

Molecular Weight: 452.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1ccn(C2C=CC(COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1

Standard InChI:  InChI=1S/C28H24N2O4/c31-25-18-19-30(27(32)29-25)26-17-16-24(34-26)20-33-28(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19,24,26H,20H2,(H,29,31,32)

Standard InChI Key:  FNGKTILOSNGWLS-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: 452.51

Molecular Weight (Monoisotopic): 452.1736

AlogP: 4.00

#Rotatable Bonds: 7

Polar Surface Area: 73.32

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.70

CX Basic pKa:

CX LogP: 5.17

CX LogD: 5.17

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: 0.28

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