ID: ALA65716

Max Phase: Preclinical

Molecular Formula: C17H9NO4

Molecular Weight: 291.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1c2ccccc2C(=O)c2c1c(O)c(O)c1ncccc21

Standard InChI:  InChI=1S/C17H9NO4/c19-14-8-4-1-2-5-9(8)15(20)12-11(14)10-6-3-7-18-13(10)17(22)16(12)21/h1-7,21-22H

Standard InChI Key:  JROURLWMOZCGJV-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 291.26

Molecular Weight (Monoisotopic): 291.0532

AlogP: 2.42

#Rotatable Bonds: 0

Polar Surface Area: 87.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.93

CX Basic pKa: 3.57

CX LogP: 3.12

CX LogD: 2.52

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.49

Np Likeness Score: 0.41

References

1. Tsuchiya T, Takagi Y, Yamada H..  (2000)  Preparation of 5-(2,6-dideoxy-2-fluoro-alpha-L-talopyranosyloxy)-6-hydroxynap htho[2,3- f]quinoline-7,12-dione (FT-Alz), a new-type, potentially antitumor substance with various biological activities.,  10  (3): [PMID:10698436] [10.1016/s0960-894x(99)00655-1]

2. Bruno-Blanch L, Gálvez J, García-Domenech R..  (2003)  Topological virtual screening: a way to find new anticonvulsant drugs from chemical diversity.,  13  (16): [PMID:12873507] [10.1016/s0960-894x(03)00535-3]

Source

Source(1):

• Scientific Literature