(2S,4R)-4-[((S)-1-Carboxymethyl-2-p-tolyl-ethylcarbamoyl)-methoxy]-2-(pyridin-2-ylaminomethyl)-pyrrolidine-1-carboxylic acid benzyl ester

ID: ALA4555363

PubChem CID: 58916186

Max Phase: Preclinical

Molecular Formula: C31H36N4O6

Molecular Weight: 560.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C[C@@H](CC(=O)O)NC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)cc1

Standard InChI:  InChI=1S/C31H36N4O6/c1-22-10-12-23(13-11-22)15-25(16-30(37)38)34-29(36)21-40-27-17-26(18-33-28-9-5-6-14-32-28)35(19-27)31(39)41-20-24-7-3-2-4-8-24/h2-14,25-27H,15-21H2,1H3,(H,32,33)(H,34,36)(H,37,38)/t25-,26-,27+/m0/s1

Standard InChI Key:  YPXUVYRKQVFCJD-GMQQYTKMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4555363

   (3S)-4-(4-methylphenyl)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]butanoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 560.65

Molecular Weight (Monoisotopic): 560.2635

AlogP: 3.80

#Rotatable Bonds: 13

Polar Surface Area: 130.09

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.42

CX Basic pKa: 6.63

CX LogP: 1.89

CX LogD: 1.16

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.29

Np Likeness Score: -0.64

References

1.  (2013)  Compounds for the inhibition of angiogenesis and use thereof, 

Source

Source(1):

• Patent Bioactivity Data