ID: ALA3675571

Max Phase: Preclinical

Molecular Formula: C32H37N3O5

Molecular Weight: 543.66

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C32H37N3O5/c1-21(2)20-28(31(33)39)35-32(40)27(17-19-30(37)38)34-29(36)18-10-22-8-11-24(12-9-22)26-15-13-25(14-16-26)23-6-4-3-5-7-23/h3-9,11-16,21,27-28H,10,17-20H2,1-2H3,(H2,33,39)(H,34,36)(H,35,40)(H,37,38)/t27-,28-/m0/s1

Standard InChI Key:  CKYKLNXMCJIGPN-NSOVKSMOSA-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: 543.66

Molecular Weight (Monoisotopic): 543.2733

AlogP: 4.32

#Rotatable Bonds: 14

Polar Surface Area: 138.59

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.08

CX Basic pKa:

CX LogP: 4.37

CX LogD: 1.26

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: -0.03

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database