ID: ALA3526576

Max Phase: Preclinical

Molecular Formula: C18H17N3O7S2

Molecular Weight: 451.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)c(CO)s2)cc1OC

Standard InChI:  InChI=1S/C18H17N3O7S2/c1-27-14-7-6-13(9-15(14)28-2)30(25,26)20-18-19-17(16(10-22)29-18)11-4-3-5-12(8-11)21(23)24/h3-9,22H,10H2,1-2H3,(H,19,20)

Standard InChI Key:  PVOOROPJFWOORR-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: 451.48

Molecular Weight (Monoisotopic): 451.0508

AlogP: 3.03

#Rotatable Bonds: 8

Polar Surface Area: 140.89

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.74

CX Basic pKa:

CX LogP: 2.83

CX LogD: 2.27

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: -1.65

References

1. Beconi MG, Yates D, Lyons K, Matthews K, Clifton S, Mead T, Prime M, Winkler D, O'Connell C, Walter D, Toledo-Sherman L, Munoz-Sanjuan I, Dominguez C..  (2012)  Metabolism and pharmacokinetics of JM6 in mice: JM6 is not a prodrug for Ro-61-8048.,  40  (12): [PMID:22942319] [10.1124/dmd.112.046532]

Source

Source(1):

• Scientific Literature