ID: ALA3675584

Max Phase: Preclinical

Molecular Formula: C22H25N3O7S

Molecular Weight: 475.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccs2)cc1

Standard InChI:  InChI=1S/C22H25N3O7S/c23-21(31)16(12-20(29)30)25-22(32)15(8-10-19(27)28)24-18(26)9-5-13-3-6-14(7-4-13)17-2-1-11-33-17/h1-4,6-7,11,15-16H,5,8-10,12H2,(H2,23,31)(H,24,26)(H,25,32)(H,27,28)(H,29,30)/t15-,16-/m0/s1

Standard InChI Key:  VCJGVCZITQVJET-HOTGVXAUSA-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: 475.52

Molecular Weight (Monoisotopic): 475.1413

AlogP: 1.14

#Rotatable Bonds: 13

Polar Surface Area: 175.89

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.59

CX Basic pKa:

CX LogP: 0.60

CX LogD: -5.74

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.29

Np Likeness Score: -0.40

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database