N-(N-p-toluenesulfonyl)prolyl-4-(piperazinoyloxy)phenylalanine

ID: ALA3941275

Chembl Id: CHEMBL3941275

PubChem CID: 11330219

Max Phase: Preclinical

Molecular Formula: C26H32N4O7S

Molecular Weight: 544.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N3CCNCC3)cc2)C(=O)O)cc1

Standard InChI:  InChI=1S/C26H32N4O7S/c1-18-4-10-21(11-5-18)38(35,36)30-14-2-3-23(30)24(31)28-22(25(32)33)17-19-6-8-20(9-7-19)37-26(34)29-15-12-27-13-16-29/h4-11,22-23,27H,2-3,12-17H2,1H3,(H,28,31)(H,32,33)/t22-,23-/m0/s1

Standard InChI Key:  VQJTYCXNNCTTSF-GOTSBHOMSA-N

Alternative Forms

1. Parent:

   

   ALA3941275

   (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(piperazine-1-carbonyloxy)phenyl]propanoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 544.63

Molecular Weight (Monoisotopic): 544.1992

AlogP: 1.36

#Rotatable Bonds: 8

Polar Surface Area: 145.35

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.77

CX Basic pKa: 7.81

CX LogP: -0.53

CX LogD: -0.66

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.45

Np Likeness Score: -1.08

References

1.  (2003)  Alpha-9 integrin antagonists and anti-inflammatory compositions therof, 

Source

Source(1):

• Patent Bioactivity Data