ID: ALA368864

Max Phase: Preclinical

Molecular Formula: C19H14O3

Molecular Weight: 290.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C(=O)c2ccccc2C2=C1CCC(c1ccccc1)O2

Standard InChI:  InChI=1S/C19H14O3/c20-17-13-8-4-5-9-14(13)19-15(18(17)21)10-11-16(22-19)12-6-2-1-3-7-12/h1-9,16H,10-11H2

Standard InChI Key:  XUGUBVAGWOTZPF-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: 290.32

Molecular Weight (Monoisotopic): 290.0943

AlogP: 3.71

#Rotatable Bonds: 1

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.75

Np Likeness Score: 1.19

References

1. Schaffner-Sabba K, Schmidt-Ruppin KH, Wehrli W, Schuerch AR, Wasley JW..  (1984)  beta-Lapachone: synthesis of derivatives and activities in tumor models.,  27  (8): [PMID:6205152] [10.1021/jm00374a010]

2. Ferreira SB, Salomão K, de Carvalho da Silva F, Pinto AV, Kaiser CR, Pinto AC, Ferreira VF, de Castro SL..  (2011)  Synthesis and anti-Trypanosoma cruzi activity of β-lapachone analogues.,  46  (7): [PMID:21450374] [10.1016/j.ejmech.2011.03.012]

3. Gong Q, Hu J, Wang P, Li X, Zhang X..  (2021)  A comprehensive review on β-lapachone: Mechanisms, structural modifications, and therapeutic potentials.,  210  [PMID:33158575] [10.1016/j.ejmech.2020.112962]

Source

Source(1):

• Scientific Literature