N-(toluene-4-sulfonyl)-L-(1,1-dioxo-5,5-dimethyl)thiaprolyl-L-4-(N,N-dimethylcarbamyloxy)phenylalanine

ID: ALA3893490

Chembl Id: CHEMBL3893490

PubChem CID: 134137494

Max Phase: Preclinical

Molecular Formula: C25H31N3O9S2

Molecular Weight: 581.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N2CS(=O)(=O)C(C)(C)[C@@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)cc1

Standard InChI:  InChI=1S/C25H31N3O9S2/c1-16-6-12-19(13-7-16)39(35,36)28-15-38(33,34)25(2,3)21(28)22(29)26-20(23(30)31)14-17-8-10-18(11-9-17)37-24(32)27(4)5/h6-13,20-21H,14-15H2,1-5H3,(H,26,29)(H,30,31)/t20-,21-/m0/s1

Standard InChI Key:  FHGHBEJKBMOYTD-SFTDATJTSA-N

Alternative Forms

1. Parent:

   

   ALA3893490

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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: 581.67

Molecular Weight (Monoisotopic): 581.1502

AlogP: 1.39

#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: 2.92

CX Basic pKa:

CX LogP: 1.69

CX LogD: -1.79

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.47

Np Likeness Score: -0.76

References

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

Source

Source(1):

• Patent Bioactivity Data