N-(toluene-4-sulfonyl)-L-[1,1-dioxo)thiamorpholin-3-carbonyl]-L-4-(N,N-dimethylcarbamyloxy)phenylalanine

ID: ALA3938571

Chembl Id: CHEMBL3938571

PubChem CID: 134148355

Max Phase: Preclinical

Molecular Formula: C24H29N3O9S2

Molecular Weight: 567.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N2CCS(=O)(=O)C[C@@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)cc1

Standard InChI:  InChI=1S/C24H29N3O9S2/c1-16-4-10-19(11-5-16)38(34,35)27-12-13-37(32,33)15-21(27)22(28)25-20(23(29)30)14-17-6-8-18(9-7-17)36-24(31)26(2)3/h4-11,20-21H,12-15H2,1-3H3,(H,25,28)(H,29,30)/t20-,21+/m0/s1

Standard InChI Key:  KGKLYWUBSSOGFT-LEWJYISDSA-N

Alternative Forms

1. Parent:

   

   ALA3938571

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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: 567.64

Molecular Weight (Monoisotopic): 567.1345

AlogP: 0.66

#Rotatable Bonds: 8

Polar Surface Area: 167.46

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.87

CX Basic pKa:

CX LogP: 0.73

CX LogD: -2.76

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.47

Np Likeness Score: -1.20

References

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

Source

Source(1):

• Patent Bioactivity Data