ID: ALA3675541

Max Phase: Preclinical

Molecular Formula: C21H26N4O5S

Molecular Weight: 446.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](NC(=O)CCc1ccc(-c2nccs2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O

Standard InChI:  InChI=1S/C21H26N4O5S/c1-2-15(20(30)25-16(19(22)29)8-10-18(27)28)24-17(26)9-5-13-3-6-14(7-4-13)21-23-11-12-31-21/h3-4,6-7,11-12,15-16H,2,5,8-10H2,1H3,(H2,22,29)(H,24,26)(H,25,30)(H,27,28)/t15-,16-/m0/s1

Standard InChI Key:  RESDGLIYQGGYGR-HOTGVXAUSA-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: 446.53

Molecular Weight (Monoisotopic): 446.1624

AlogP: 1.47

#Rotatable Bonds: 12

Polar Surface Area: 151.48

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.13

CX Basic pKa: 2.61

CX LogP: 0.86

CX LogD: -2.05

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -0.59

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database