ID: ALA3088240

Max Phase: Preclinical

Molecular Formula: C19H10O6

Molecular Weight: 334.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Oc1ccc2c3c(cccc13)C(=O)O2)c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C19H10O6/c20-18(10-4-5-14-16(8-10)23-9-22-14)24-13-6-7-15-17-11(13)2-1-3-12(17)19(21)25-15/h1-8H,9H2

Standard InChI Key:  MENYITBURPSSQB-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: 334.28

Molecular Weight (Monoisotopic): 334.0477

AlogP: 3.32

#Rotatable Bonds: 2

Polar Surface Area: 71.06

Molecular Species:

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.53

Np Likeness Score: 0.17

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