N-(N-p-toluenesulfonyl)sarcosyl-4-(N,N-dimethylcarbamyloxy)phenylalanine

ID: ALA3893793

Chembl Id: CHEMBL3893793

PubChem CID: 10390281

Max Phase: Preclinical

Molecular Formula: C22H27N3O7S

Molecular Weight: 477.54

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H27N3O7S/c1-15-5-11-18(12-6-15)33(30,31)25(4)14-20(26)23-19(21(27)28)13-16-7-9-17(10-8-16)32-22(29)24(2)3/h5-12,19H,13-14H2,1-4H3,(H,23,26)(H,27,28)/t19-/m0/s1

Standard InChI Key:  NWGFNDPGYNMWPX-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA3893793

   Tos-Sar-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: 477.54

Molecular Weight (Monoisotopic): 477.1570

AlogP: 1.49

#Rotatable Bonds: 9

Polar Surface Area: 133.32

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.02

CX Basic pKa:

CX LogP: 1.86

CX LogD: -1.61

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.56

Np Likeness Score: -1.12

References

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

Source

Source(1):

• Patent Bioactivity Data