ID: ALA4086687

Max Phase: Preclinical

Molecular Formula: C16H10N2O3S

Molecular Weight: 310.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1noc(-c2cc3c(s2)C(=O)c2ccccc2C3=O)n1

Standard InChI:  InChI=1S/C16H10N2O3S/c1-2-12-17-16(21-18-12)11-7-10-13(19)8-5-3-4-6-9(8)14(20)15(10)22-11/h3-7H,2H2,1H3

Standard InChI Key:  VKNNMAAJNHNHDS-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: 310.33

Molecular Weight (Monoisotopic): 310.0412

AlogP: 3.14

#Rotatable Bonds: 2

Polar Surface Area: 73.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.48

CX LogD: 3.48

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: -0.94

References

1. Basoglu A, Dirkmann S, Zahedi Golpayegani N, Vortherms S, Tentrop J, Nowottnik D, Prinz H, Fröhlich R, Müller K..  (2017)  Oxadiazole-substituted naphtho[2,3-b]thiophene-4,9-diones as potent inhibitors of keratinocyte hyperproliferation. Structure-activity relationships of the tricyclic quinone skeleton and the oxadiazole substituent.,  134  [PMID:28410493] [10.1016/j.ejmech.2017.03.084]

Source

Source(1):

• Scientific Literature