(S)-3-{2-[(3R,5S)-1-Cyclopentylcarbamoyl-5-(pyridin-2-ylaminomethyl)-pyrrolidin-3-yloxy]-acetylamino}-2-(2,4,6-trimethyl-benzenesulfonylamino)-propionic acid

ID: ALA4548360

PubChem CID: 11678980

Max Phase: Preclinical

Molecular Formula: C30H42N6O7S

Molecular Weight: 630.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)NC3CCCC3)C2)C(=O)O)c(C)c1

Standard InChI:  InChI=1S/C30H42N6O7S/c1-19-12-20(2)28(21(3)13-19)44(41,42)35-25(29(38)39)16-33-27(37)18-43-24-14-23(15-32-26-10-6-7-11-31-26)36(17-24)30(40)34-22-8-4-5-9-22/h6-7,10-13,22-25,35H,4-5,8-9,14-18H2,1-3H3,(H,31,32)(H,33,37)(H,34,40)(H,38,39)/t23-,24+,25-/m0/s1

Standard InChI Key:  IHCPRNUOVTWPFZ-GVAUOCQISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4548360

   (2S)-3-[[2-[(3R,5S)-1-(cyclopentylcarbamoyl)-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]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: 630.77

Molecular Weight (Monoisotopic): 630.2836

AlogP: 2.08

#Rotatable Bonds: 13

Polar Surface Area: 179.06

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.40

CX Basic pKa: 6.63

CX LogP: 0.32

CX LogD: -0.48

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.22

Np Likeness Score: -1.07

References

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

Source

Source(1):

• Patent Bioactivity Data