ID: ALA4756766

Max Phase: Preclinical

Molecular Formula: C16H24N4O6S

Molecular Weight: 400.46

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)N2C[C@H](NC(=O)CCCN)C[C@@H]2C(=O)NO)cc1

Standard InChI:  InChI=1S/C16H24N4O6S/c1-26-12-4-6-13(7-5-12)27(24,25)20-10-11(9-14(20)16(22)19-23)18-15(21)3-2-8-17/h4-7,11,14,23H,2-3,8-10,17H2,1H3,(H,18,21)(H,19,22)/t11-,14-/m1/s1

Standard InChI Key:  YTPSZVAEKRRJET-BXUZGUMPSA-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: 400.46

Molecular Weight (Monoisotopic): 400.1417

AlogP: -0.81

#Rotatable Bonds: 8

Polar Surface Area: 151.06

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.69

CX Basic pKa: 10.01

CX LogP: -2.72

CX LogD: -3.78

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.33

Np Likeness Score: -1.10

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]

Source

Source(1):

• Scientific Literature