ID: ALA3088235

Max Phase: Preclinical

Molecular Formula: C14H10O5

Molecular Weight: 258.23

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H10O5/c1-2-17-14(16)19-10-6-7-11-12-8(10)4-3-5-9(12)13(15)18-11/h3-7H,2H2,1H3

Standard InChI Key:  NKOFUESMSYSNNX-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: 258.23

Molecular Weight (Monoisotopic): 258.0528

AlogP: 2.91

#Rotatable Bonds: 2

Polar Surface Area: 61.83

Molecular Species:

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: 3.03

CX LogD: 3.03

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.47

Np Likeness Score: 0.24

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