ID: ALA4750308

Max Phase: Preclinical

Molecular Formula: C12H16N2O5S

Molecular Weight: 300.34

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NO)cc1

Standard InChI:  InChI=1S/C12H16N2O5S/c1-19-9-4-6-10(7-5-9)20(17,18)14-8-2-3-11(14)12(15)13-16/h4-7,11,16H,2-3,8H2,1H3,(H,13,15)/t11-/m1/s1

Standard InChI Key:  FRNDBEYBKGOTNX-LLVKDONJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 300.34

Molecular Weight (Monoisotopic): 300.0780

AlogP: 0.35

#Rotatable Bonds: 4

Polar Surface Area: 95.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.71

CX Basic pKa:

CX LogP: 0.15

CX LogD: 0.13

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.62

Np Likeness Score: -1.49

References

1. Lenci E,Contini A,Trabocchi A.  (2020)  Discovery of a d-pro-lys peptidomimetic inhibitor of MMP9: Addressing the gelatinase selectivity beyond S1' subsite.,  30  (20.0): [PMID:32768649] [10.1016/j.bmcl.2020.127467]

2. Lenci E,Angeli A,Calugi L,Innocenti R,Carta F,Supuran CT,Trabocchi A.  (2021)  Multitargeting application of proline-derived peptidomimetics addressing cancer-related human matrix metalloproteinase 9 and carbonic anhydrase II.,  214  [PMID:33581552] [10.1016/j.ejmech.2021.113260]

Source

Source(1):

• Scientific Literature