US8691753, 46

ID: ALA3675548

PubChem CID: 50992233

Max Phase: Preclinical

Molecular Formula: C29H31N3O6

Molecular Weight: 517.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C29H31N3O6/c30-28(37)25(18-20-8-13-23(33)14-9-20)32-29(38)24(15-17-27(35)36)31-26(34)16-10-19-6-11-22(12-7-19)21-4-2-1-3-5-21/h1-9,11-14,24-25,33H,10,15-18H2,(H2,30,37)(H,31,34)(H,32,38)(H,35,36)/t24-,25-/m0/s1

Standard InChI Key:  IIRLMDJELCRLPB-DQEYMECFSA-N

Molfile:  

     RDKit          2D

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 30 33  1  0
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 34 35  1  0
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 38 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3675548

   deamino-Bip-Glu-Tyr-NH2

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: 517.58

Molecular Weight (Monoisotopic): 517.2213

AlogP: 2.55

#Rotatable Bonds: 13

Polar Surface Area: 158.82

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.10

CX Basic pKa: ┄

CX LogP: 2.82

CX LogD: -0.28

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.23

Np Likeness Score: 0.05

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):

• BindingDB Database