2-Hydroxymethyl-3-phenylsulfanyl-[1,4]naphthoquinone

ID: ALA11343

Chembl Id: CHEMBL11343

PubChem CID: 44267327

Max Phase: Preclinical

Molecular Formula: C17H12O3S

Molecular Weight: 296.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(CO)=C(Sc2ccccc2)C(=O)c2ccccc21

Standard InChI:  InChI=1S/C17H12O3S/c18-10-14-15(19)12-8-4-5-9-13(12)16(20)17(14)21-11-6-2-1-3-7-11/h1-9,18H,10H2

Standard InChI Key:  VMWFIXVTAJIVAX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA11343

   2-(Hydroxymethyl)-3-phenylsulfanylnaphthalene-1,4-dione

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

Calculated Properties

Molecular Weight: 296.35

Molecular Weight (Monoisotopic): 296.0507

AlogP: 3.10

#Rotatable Bonds: 3

Polar Surface Area: 54.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.37

CX LogD: 2.37

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.95

Np Likeness Score: 0.12

References

1. Tandon VK, Chhor RB, Singh RV, Rai S, Yadav DB..  (2004)  Design, synthesis and evaluation of novel 1,4-naphthoquinone derivatives as antifungal and anticancer agents.,  14  (5): [PMID:14980639] [10.1016/j.bmcl.2004.01.002]

2. Kathiravan MK, Salake AB, Chothe AS, Dudhe PB, Watode RP, Mukta MS, Gadhwe S..  (2012)  The biology and chemistry of antifungal agents: a review.,  20  (19): [PMID:22902032] [10.1016/j.bmc.2012.04.045]

Source

Source(1):

• Scientific Literature