ID: ALA141791

Max Phase: Preclinical

Molecular Formula: C13H10O4

Molecular Weight: 230.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1coc2cc3oc(=O)cc(CO)c3cc12

Standard InChI:  InChI=1S/C13H10O4/c1-7-6-16-11-4-12-10(3-9(7)11)8(5-14)2-13(15)17-12/h2-4,6,14H,5H2,1H3

Standard InChI Key:  XWLZQVPQMAEKBX-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: 230.22

Molecular Weight (Monoisotopic): 230.0579

AlogP: 2.34

#Rotatable Bonds: 1

Polar Surface Area: 63.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.47

CX LogD: 1.47

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.65

Np Likeness Score: 0.50

References

1. Wulff H, Rauer H, Düring T, Hanselmann C, Ruff K, Wrisch A, Grissmer S, Hänsel W..  (1998)  Alkoxypsoralens, novel nonpeptide blockers of Shaker-type K+ channels: synthesis and photoreactivity.,  41  (23): [PMID:9804693] [10.1021/jm981032o]

2. Campos-Toimil M, Orallo F, Santana L, Uriarte E..  (2002)  Synthesis and vasorelaxant activity of new coumarin and furocoumarin derivatives.,  12  (5): [PMID:11859002] [10.1016/s0960-894x(02)00015-x]

3. Pérez-Montoto LG, Santana L, González-Díaz H..  (2009)  Scoring function for DNA-drug docking of anticancer and antiparasitic compounds based on spectral moments of 2D lattice graphs for molecular dynamics trajectories.,  44  (11): [PMID:19604606] [10.1016/j.ejmech.2009.06.011]

Source

Source(1):

• Scientific Literature