ID: ALA3675544

Max Phase: Preclinical

Molecular Formula: C24H29N3O5

Molecular Weight: 439.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](NC(=O)CCc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O

Standard InChI:  InChI=1S/C24H29N3O5/c1-2-19(24(32)27-20(23(25)31)13-15-22(29)30)26-21(28)14-10-16-8-11-18(12-9-16)17-6-4-3-5-7-17/h3-9,11-12,19-20H,2,10,13-15H2,1H3,(H2,25,31)(H,26,28)(H,27,32)(H,29,30)/t19-,20-/m0/s1

Standard InChI Key:  YWXFICBFTYVHJU-PMACEKPBSA-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: 439.51

Molecular Weight (Monoisotopic): 439.2107

AlogP: 2.02

#Rotatable Bonds: 12

Polar Surface Area: 138.59

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.13

CX Basic pKa:

CX LogP: 1.99

CX LogD: -1.09

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -0.09

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database