ID: ALA3088236

Max Phase: Preclinical

Molecular Formula: C14H8O4

Molecular Weight: 240.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC(=O)Oc1ccc2c3c(cccc13)C(=O)O2

Standard InChI:  InChI=1S/C14H8O4/c1-2-12(15)17-10-6-7-11-13-8(10)4-3-5-9(13)14(16)18-11/h2-7H,1H2

Standard InChI Key:  VUFLXOZDVZNBJU-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: 240.21

Molecular Weight (Monoisotopic): 240.0423

AlogP: 2.46

#Rotatable Bonds: 2

Polar Surface Area: 52.60

Molecular Species:

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.05

CX LogD: 3.05

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.46

Np Likeness Score: 0.68

References

1. Ferrari S, Calò S, Leone R, Luciani R, Costantino L, Sammak S, Di Pisa F, Pozzi C, Mangani S, Costi MP..  (2013)  2'-Deoxyuridine 5'-monophosphate substrate displacement in thymidylate synthase through 6-hydroxy-2H-naphtho[1,8-bc]furan-2-one derivatives.,  56  (22): [PMID:24147825] [10.1021/jm4014086]

Source

Source(1):

• Scientific Literature