US8691753, 33

ID: ALA3670718

Chembl Id: CHEMBL3670718

PubChem CID: 50992046

Max Phase: Preclinical

Molecular Formula: C23H29N5O7

Molecular Weight: 487.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1ccc(-c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc2)n1

Standard InChI:  InChI=1S/C23H29N5O7/c1-28-13-12-16(27-28)15-5-2-14(3-6-15)4-9-19(29)25-18(8-11-21(32)33)23(35)26-17(22(24)34)7-10-20(30)31/h2-3,5-6,12-13,17-18H,4,7-11H2,1H3,(H2,24,34)(H,25,29)(H,26,35)(H,30,31)(H,32,33)/t17-,18-/m0/s1

Standard InChI Key:  YUQQWAKBRAEWQZ-ROUUACIJSA-N

Alternative Forms

1. Parent:

   

   ALA3670718

   (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(1-methylpyrazol-3-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: 487.51

Molecular Weight (Monoisotopic): 487.2067

AlogP: 0.20

#Rotatable Bonds: 14

Polar Surface Area: 193.71

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.82

CX Basic pKa: 2.12

CX LogP: -0.19

CX LogD: -6.24

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.25

Np Likeness Score: -0.59

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database