ID: ALA4765192

Max Phase: Preclinical

Molecular Formula: C17H27N5O6S

Molecular Weight: 429.50

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C17H27N5O6S/c1-28-12-4-6-13(7-5-12)29(26,27)22-10-11(9-15(22)17(24)21-25)20-16(23)14(19)3-2-8-18/h4-7,11,14-15,25H,2-3,8-10,18-19H2,1H3,(H,20,23)(H,21,24)/t11-,14+,15-/m1/s1

Standard InChI Key:  VNHNLDUXLRLXAA-BYCMXARLSA-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: 429.50

Molecular Weight (Monoisotopic): 429.1682

AlogP: -1.49

#Rotatable Bonds: 9

Polar Surface Area: 177.08

Molecular Species: BASE

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.68

CX Basic pKa: 9.93

CX LogP: -3.33

CX LogD: -5.35

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.23

Np Likeness Score: -0.65

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