ID: ALA194480

Max Phase: Preclinical

Molecular Formula: C25H40N2O5

Molecular Weight: 448.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)OCC1C=CC(n2ccc(=O)[nH]c2=O)O1

Standard InChI:  InChI=1S/C25H40N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(29)31-20-21-16-17-23(32-21)27-19-18-22(28)26-25(27)30/h16-19,21,23H,2-15,20H2,1H3,(H,26,28,30)

Standard InChI Key:  GPPOEZFRRPLORQ-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: 448.60

Molecular Weight (Monoisotopic): 448.2937

AlogP: 5.01

#Rotatable Bonds: 17

Polar Surface Area: 90.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.70

CX Basic pKa:

CX LogP: 6.29

CX LogD: 6.29

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.21

Np Likeness Score: 0.60

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