(2S,4R)-4-{[(S)-2-Carboxy-2-(2-chloro-benzoylamino)-ethylcarbamoyl]-methoxyl}-2-(pyridin-2-ylaminomethyl)-pyrrolidine-1-carboxylic acid benzyl ester

ID: ALA4549085

PubChem CID: 11541768

Max Phase: Preclinical

Molecular Formula: C30H32ClN5O7

Molecular Weight: 610.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)c1ccccc1Cl)C(=O)O

Standard InChI:  InChI=1S/C30H32ClN5O7/c31-24-11-5-4-10-23(24)28(38)35-25(29(39)40)16-34-27(37)19-42-22-14-21(15-33-26-12-6-7-13-32-26)36(17-22)30(41)43-18-20-8-2-1-3-9-20/h1-13,21-22,25H,14-19H2,(H,32,33)(H,34,37)(H,35,38)(H,39,40)/t21-,22+,25-/m0/s1

Standard InChI Key:  NBKYIOHIZJEWOK-FBLLAGFSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4549085

   (2S)-2-[(2-chlorobenzoyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic 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: 610.07

Molecular Weight (Monoisotopic): 609.1990

AlogP: 2.94

#Rotatable Bonds: 13

Polar Surface Area: 159.19

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.50

CX Basic pKa: 6.63

CX LogP: 0.73

CX LogD: -0.07

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.23

Np Likeness Score: -0.94

References

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

Source

Source(1):

• Patent Bioactivity Data