ID: ALA3088237

Max Phase: Preclinical

Molecular Formula: C16H8O5

Molecular Weight: 280.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Oc1ccc2c3c(cccc13)C(=O)O2)c1ccco1

Standard InChI:  InChI=1S/C16H8O5/c17-15-10-4-1-3-9-11(6-7-12(21-15)14(9)10)20-16(18)13-5-2-8-19-13/h1-8H

Standard InChI Key:  XATCLDDNQMSADP-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: 280.24

Molecular Weight (Monoisotopic): 280.0372

AlogP: 3.18

#Rotatable Bonds: 2

Polar Surface Area: 65.74

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.53

Np Likeness Score: -0.10

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