ID: ALA5191600

Max Phase: Preclinical

Molecular Formula: C12H7NO3S

Molecular Weight: 245.26

Representations

Canonical SMILES:  COc1nsc2c1C(=O)c1ccccc1C2=O

Standard InChI:  InChI=1S/C12H7NO3S/c1-16-12-8-9(14)6-4-2-3-5-7(6)10(15)11(8)17-13-12/h2-5H,1H3

Standard InChI Key:  CCCMMLCIAHLDEX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 245.26

Molecular Weight (Monoisotopic): 245.0147

AlogP: 1.93

#Rotatable Bonds: 1

Polar Surface Area: 56.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.66

Np Likeness Score: -0.36

References

1. Davis LJ, Maldonado AC, Khin M, Krunic A, Burdette JE, Orjala J..  (2022)  Aulosirazoles B and C from the Cyanobacterium Nostoc sp. UIC 10771: Analogues of an Isothiazolonaphthoquinone Scaffold that Activate Nuclear Transcription Factor FOXO3a in Ovarian Cancer Cells.,  85  (3.0): [PMID:35100504] [10.1021/acs.jnatprod.1c01030]

Source

Source(1):

• Scientific Literature