ID: ALA1939844

Max Phase: Preclinical

Molecular Formula: C14H18N2O6S

Molecular Weight: 342.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)N2CC(=O)N(O)C(=O)[C@H]2C(C)C)cc1

Standard InChI:  InChI=1S/C14H18N2O6S/c1-9(2)13-14(18)16(19)12(17)8-15(13)23(20,21)11-6-4-10(22-3)5-7-11/h4-7,9,13,19H,8H2,1-3H3/t13-/m1/s1

Standard InChI Key:  FTRCUXMVUJZMHT-CYBMUJFWSA-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: 342.37

Molecular Weight (Monoisotopic): 342.0886

AlogP: 0.47

#Rotatable Bonds: 4

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: 0.68

CX LogD: 0.22

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -0.56

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