N-(toluene-4-sulfonyl)-L-(5,5-dimethyl)thiaprolyl-L-4-[3-(N,N-dimethyl)propoxy]phenylalanine

ID: ALA3925460

Chembl Id: CHEMBL3925460

PubChem CID: 134141592

Max Phase: Preclinical

Molecular Formula: C27H37N3O8S2

Molecular Weight: 595.74

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(OCCCN(C)C)cc2)C(=O)O)cc1

Standard InChI:  InChI=1S/C27H37N3O8S2/c1-19-7-13-22(14-8-19)40(36,37)30-18-39(34,35)27(2,3)24(30)25(31)28-23(26(32)33)17-20-9-11-21(12-10-20)38-16-6-15-29(4)5/h7-14,23-24H,6,15-18H2,1-5H3,(H,28,31)(H,32,33)/t23-,24-/m0/s1

Standard InChI Key:  BNTIBVVOAXCAIG-ZEQRLZLVSA-N

Alternative Forms

1. Parent:

   

   ALA3925460

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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: 595.74

Molecular Weight (Monoisotopic): 595.2022

AlogP: 1.66

#Rotatable Bonds: 12

Polar Surface Area: 150.39

Molecular Species: ZWITTERION

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.74

CX Basic pKa: 9.26

CX LogP: -0.84

CX LogD: -0.85

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.35

Np Likeness Score: -0.82

References

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

Source

Source(1):

• Patent Bioactivity Data