ID: ALA3818350

Max Phase: Preclinical

Molecular Formula: C12H10N2O6S

Molecular Weight: 310.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN1C(=O)S/C(=C/c2cc(O)c(O)c([N+](=O)[O-])c2)C1=O

Standard InChI:  InChI=1S/C12H10N2O6S/c1-2-13-11(17)9(21-12(13)18)5-6-3-7(14(19)20)10(16)8(15)4-6/h3-5,15-16H,2H2,1H3/b9-5+

Standard InChI Key:  RFQWFOYXIFPCHK-WEVVVXLNSA-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: 310.29

Molecular Weight (Monoisotopic): 310.0260

AlogP: 2.06

#Rotatable Bonds: 3

Polar Surface Area: 120.98

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.95

CX Basic pKa:

CX LogP: 1.76

CX LogD: 1.19

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.38

Np Likeness Score: -1.34

References

1. von Kleist L, Michaelis S, Bartho K, Graebner O, Schlief M, Dreger M, Schrey AK, Sefkow M, Kroll F, Koester H, Luo Y..  (2016)  Identification of Potential Off-target Toxicity Liabilities of Catechol-O-methyltransferase Inhibitors by Differential Competition Capture Compound Mass Spectrometry.,  59  (10): [PMID:27074629] [10.1021/acs.jmedchem.5b01970]

Source

Source(1):

• Scientific Literature