(2S,4R)-4-{[(S)-2-Carboxy-2-(2,6-dimethyl-benzoylamino)-ethylcarbamoyl]-methoxy}-2-(pyridin-2-ylaminomethyl)-pyrrolidine-1-carboxylic acid benzyl ester

ID: ALA4537764

PubChem CID: 11650140

Max Phase: Preclinical

Molecular Formula: C32H37N5O7

Molecular Weight: 603.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(C)c1C(=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/C32H37N5O7/c1-21-9-8-10-22(2)29(21)30(39)36-26(31(40)41)17-35-28(38)20-43-25-15-24(16-34-27-13-6-7-14-33-27)37(18-25)32(42)44-19-23-11-4-3-5-12-23/h3-14,24-26H,15-20H2,1-2H3,(H,33,34)(H,35,38)(H,36,39)(H,40,41)/t24-,25+,26-/m0/s1

Standard InChI Key:  OCKIBMLBQFKAFT-NXCFDTQHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4537764

   (2S)-2-[(2,6-dimethylbenzoyl)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: 603.68

Molecular Weight (Monoisotopic): 603.2693

AlogP: 2.91

#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: 3.71

CX Basic pKa: 6.63

CX LogP: 1.17

CX LogD: 0.36

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.23

Np Likeness Score: -0.72

References

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

Source

Source(1):

• Patent Bioactivity Data