ID: ALA3675607

Max Phase: Preclinical

Molecular Formula: C24H24N2O4S

Molecular Weight: 436.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1

Standard InChI:  InChI=1S/C24H24N2O4S/c25-24(30)20(11-13-23(28)29)26-22(27)12-8-16-6-9-18(10-7-16)21-14-19(15-31-21)17-4-2-1-3-5-17/h1-7,9-10,14-15,20H,8,11-13H2,(H2,25,30)(H,26,27)(H,28,29)/t20-/m0/s1

Standard InChI Key:  KDDWLGBIYXTPJG-FQEVSTJZSA-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: 436.53

Molecular Weight (Monoisotopic): 436.1457

AlogP: 3.85

#Rotatable Bonds: 10

Polar Surface Area: 109.49

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.15

CX Basic pKa:

CX LogP: 3.43

CX LogD: 0.36

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -0.36

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database