N-(toluene-4-sulfonyl)-N-methyl-L-alaninyl-L-4-(N,N-dimethylcarbamyloxy)phenylalanine

ID: ALA3903235

Chembl Id: CHEMBL3903235

PubChem CID: 11352347

Max Phase: Preclinical

Molecular Formula: C23H29N3O7S

Molecular Weight: 491.57

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H29N3O7S/c1-15-6-12-19(13-7-15)34(31,32)26(5)16(2)21(27)24-20(22(28)29)14-17-8-10-18(11-9-17)33-23(30)25(3)4/h6-13,16,20H,14H2,1-5H3,(H,24,27)(H,28,29)/t16-,20-/m0/s1

Standard InChI Key:  ZMBVXWJIISRQDP-JXFKEZNVSA-N

Alternative Forms

1. Parent:

   

   ALA3903235

   Tos-N(Me)Ala-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: 491.57

Molecular Weight (Monoisotopic): 491.1726

AlogP: 1.88

#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: 3.08

CX Basic pKa:

CX LogP: 2.43

CX LogD: -1.04

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.55

Np Likeness Score: -0.78

References

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

Source

Source(1):

• Patent Bioactivity Data