ID: ALA3675588

Max Phase: Preclinical

Molecular Formula: C21H25N3O6S

Molecular Weight: 447.51

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H25N3O6S/c22-20(29)16(12-25)24-21(30)15(8-10-19(27)28)23-18(26)9-5-13-3-6-14(7-4-13)17-2-1-11-31-17/h1-4,6-7,11,15-16,25H,5,8-10,12H2,(H2,22,29)(H,23,26)(H,24,30)(H,27,28)/t15-,16-/m0/s1

Standard InChI Key:  GWHSSPUFNDIEEQ-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: 447.51

Molecular Weight (Monoisotopic): 447.1464

AlogP: 0.66

#Rotatable Bonds: 12

Polar Surface Area: 158.82

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.09

CX Basic pKa:

CX LogP: 0.20

CX LogD: -2.91

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.32

Np Likeness Score: -0.40

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database