ID: ALA3670700

Max Phase: Preclinical

Molecular Formula: C17H19N3O5

Molecular Weight: 345.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccccc2)no1

Standard InChI:  InChI=1S/C17H19N3O5/c18-17(24)13(7-9-16(22)23)19-15(21)8-6-12-10-14(20-25-12)11-4-2-1-3-5-11/h1-5,10,13H,6-9H2,(H2,18,24)(H,19,21)(H,22,23)/t13-/m0/s1

Standard InChI Key:  HCTHWCGSCVVHLJ-ZDUSSCGKSA-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: 345.36

Molecular Weight (Monoisotopic): 345.1325

AlogP: 1.11

#Rotatable Bonds: 9

Polar Surface Area: 135.52

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.28

CX Basic pKa:

CX LogP: 0.52

CX LogD: -2.45

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.62

Np Likeness Score: -0.79

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database