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

ID: ALA4555420

PubChem CID: 155557190

Max Phase: Preclinical

Molecular Formula: C24H31N5O8S

Molecular Weight: 549.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)C(=O)O

Standard InChI:  InChI=1S/C24H31N5O8S/c1-38(34,35)28-20(23(31)32)13-27-22(30)16-36-19-11-18(12-26-21-9-5-6-10-25-21)29(14-19)24(33)37-15-17-7-3-2-4-8-17/h2-10,18-20,28H,11-16H2,1H3,(H,25,26)(H,27,30)(H,31,32)/t18-,19+,20-/m0/s1

Standard InChI Key:  JKBYXAXOFKHPTA-ZCNNSNEGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4555420

   ---

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: 549.61

Molecular Weight (Monoisotopic): 549.1893

AlogP: 0.41

#Rotatable Bonds: 13

Polar Surface Area: 176.26

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.25

CX Basic pKa: 6.63

CX LogP: -2.24

CX LogD: -3.04

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: -0.84

References

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

Source

Source(1):

• Patent Bioactivity Data