ID: ALA5278145

Max Phase: Preclinical

Molecular Formula: C22H22F3N3O8S

Molecular Weight: 545.49

Representations

Canonical SMILES:  CC1(C)NC(=O)N(C[C@H](CS(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N(O)C(=O)O)C1=O

Standard InChI:  InChI=1S/C22H22F3N3O8S/c1-21(2)18(29)27(19(30)26-21)11-15(28(33)20(31)32)12-37(34,35)17-9-5-14(6-10-17)13-3-7-16(8-4-13)36-22(23,24)25/h3-10,15,33H,11-12H2,1-2H3,(H,26,30)(H,31,32)/t15-/m1/s1

Standard InChI Key:  FABJDGVMFIEUIN-OAHLLOKOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 545.49

Molecular Weight (Monoisotopic): 545.1080

AlogP: 3.09

#Rotatable Bonds: 8

Polar Surface Area: 153.55

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.82

CX Basic pKa:

CX LogP: 3.20

CX LogD: -0.29

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -1.03

References

1. Mondal S, Adhikari N, Banerjee S, Amin SA, Jha T..  (2020)  Matrix metalloproteinase-9 (MMP-9) and its inhibitors in cancer: A minireview.,  194  [PMID:32224379] [10.1016/j.ejmech.2020.112260]

Source

Source(1):

• Scientific Literature