ID: ALA3675569

Max Phase: Preclinical

Molecular Formula: C32H33N5O5

Molecular Weight: 567.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)C(Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C32H33N5O5/c33-31(41)28(18-26-19-34-20-35-26)37-32(42)27(15-17-30(39)40)36-29(38)16-8-21-6-9-23(10-7-21)25-13-11-24(12-14-25)22-4-2-1-3-5-22/h1-7,9-14,19-20,27-28H,8,15-18H2,(H2,33,41)(H,34,35)(H,36,38)(H,37,42)(H,39,40)/t27-,28?/m0/s1

Standard InChI Key:  SAJAWNZBKHGJOW-MBMZGMDYSA-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: 567.65

Molecular Weight (Monoisotopic): 567.2482

AlogP: 3.24

#Rotatable Bonds: 14

Polar Surface Area: 167.27

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.99

CX Basic pKa: 6.74

CX LogP: 1.55

CX LogD: 0.79

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.16

Np Likeness Score: -0.15

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database