ID: ALA198660

Max Phase: Preclinical

Molecular Formula: C28H26FN3O3

Molecular Weight: 471.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1ccn(C2CC(F)C(CNC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1

Standard InChI:  InChI=1S/C28H26FN3O3/c29-23-18-26(32-17-16-25(33)31-27(32)34)35-24(23)19-30-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26,30H,18-19H2,(H,31,33,34)

Standard InChI Key:  YQCHGQGDXXQRSN-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: 471.53

Molecular Weight (Monoisotopic): 471.1958

AlogP: 3.74

#Rotatable Bonds: 7

Polar Surface Area: 76.12

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.86

CX Basic pKa: 7.62

CX LogP: 4.86

CX LogD: 4.43

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: 0.01

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