US8691753, 91

ID: ALA3675592

Chembl Id: CHEMBL3675592

PubChem CID: 50991589

Max Phase: Preclinical

Molecular Formula: C24H29N3O7S

Molecular Weight: 503.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc2)s1

Standard InChI:  InChI=1S/C24H29N3O7S/c1-14-2-10-19(35-14)16-6-3-15(4-7-16)5-11-20(28)26-18(9-13-22(31)32)24(34)27-17(23(25)33)8-12-21(29)30/h2-4,6-7,10,17-18H,5,8-9,11-13H2,1H3,(H2,25,33)(H,26,28)(H,27,34)(H,29,30)(H,31,32)/t17-,18-/m0/s1

Standard InChI Key:  KEHDBOGRIVHUBV-ROUUACIJSA-N

Alternative Forms

1. Parent:

   

   ALA3675592

   (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid

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

Calculated Properties

Molecular Weight: 503.58

Molecular Weight (Monoisotopic): 503.1726

AlogP: 1.84

#Rotatable Bonds: 14

Polar Surface Area: 175.89

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.82

CX Basic pKa:

CX LogP: 1.54

CX LogD: -4.62

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: -0.39

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database