ID: ALA1939846

Max Phase: Preclinical

Molecular Formula: C19H20N2O6S

Molecular Weight: 404.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@@H]1C(=O)N(O)C(=O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1

Standard InChI:  InChI=1S/C19H20N2O6S/c1-13(2)18-19(23)21(24)17(22)12-20(18)28(25,26)16-10-8-15(9-11-16)27-14-6-4-3-5-7-14/h3-11,13,18,24H,12H2,1-2H3/t18-/m1/s1

Standard InChI Key:  RQCBSNJRFVZHOS-GOSISDBHSA-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: 404.44

Molecular Weight (Monoisotopic): 404.1042

AlogP: 2.25

#Rotatable Bonds: 5

Polar Surface Area: 104.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.12

CX Basic pKa:

CX LogP: 2.34

CX LogD: 1.88

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: -0.60

References

1. Marques SM, Tuccinardi T, Nuti E, Santamaria S, André V, Rossello A, Martinelli A, Santos MA..  (2011)  Novel 1-hydroxypiperazine-2,6-diones as new leads in the inhibition of metalloproteinases.,  54  (24): [PMID:22017477] [10.1021/jm200593b]

Source

Source(1):

• Scientific Literature