ID: ALA3088238

Max Phase: Preclinical

Molecular Formula: C18H16O4

Molecular Weight: 296.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1Oc2ccc(OC(=O)C3CCCCC3)c3cccc1c23

Standard InChI:  InChI=1S/C18H16O4/c19-17(11-5-2-1-3-6-11)21-14-9-10-15-16-12(14)7-4-8-13(16)18(20)22-15/h4,7-11H,1-3,5-6H2

Standard InChI Key:  LPRMTOLZMMBLNL-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: 296.32

Molecular Weight (Monoisotopic): 296.1049

AlogP: 3.86

#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: 4.17

CX LogD: 4.17

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.62

Np Likeness Score: 0.08

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