N-(toluene-4-sulfonyl)-L-prolyl-L-4(N,N-dimethylcarbamyloxy)phenylalanine

ID: ALA3952722

Chembl Id: CHEMBL3952722

PubChem CID: 11272065

Max Phase: Preclinical

Molecular Formula: C24H29N3O7S

Molecular Weight: 503.58

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H29N3O7S/c1-16-6-12-19(13-7-16)35(32,33)27-14-4-5-21(27)22(28)25-20(23(29)30)15-17-8-10-18(11-9-17)34-24(31)26(2)3/h6-13,20-21H,4-5,14-15H2,1-3H3,(H,25,28)(H,29,30)/t20-,21-/m0/s1

Standard InChI Key:  XXMHZBBVAXTTOO-SFTDATJTSA-N

Alternative Forms

1. Parent:

   

   ALA3952722

   Tos-Pro-Tyr(CONMe2)(CONMe2)-OH

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: 503.58

Molecular Weight (Monoisotopic): 503.1726

AlogP: 2.02

#Rotatable Bonds: 8

Polar Surface Area: 133.32

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.07

CX Basic pKa:

CX LogP: 2.48

CX LogD: -0.99

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.56

Np Likeness Score: -1.11

References

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

Source

Source(1):

• Patent Bioactivity Data