ID: ALA3088233

Max Phase: Preclinical

Molecular Formula: C19H9NO4

Molecular Weight: 315.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1cccc(C(=O)Oc2ccc3c4c(cccc24)C(=O)O3)c1

Standard InChI:  InChI=1S/C19H9NO4/c20-10-11-3-1-4-12(9-11)18(21)23-15-7-8-16-17-13(15)5-2-6-14(17)19(22)24-16/h1-9H

Standard InChI Key:  OREWPGOEPAQSRB-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: 315.28

Molecular Weight (Monoisotopic): 315.0532

AlogP: 3.46

#Rotatable Bonds: 2

Polar Surface Area: 76.39

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: 3.97

CX LogD: 3.97

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: -0.37

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