N-(1-methylpyrazole-4-sulfonyl)-L-prolyl-L-4-(N,N-dimethylcarbamyloxy)phenylalanine

ID: ALA3955325

Chembl Id: CHEMBL3955325

PubChem CID: 10368432

Max Phase: Preclinical

Molecular Formula: C21H27N5O7S

Molecular Weight: 493.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cnn(C)c2)C(=O)O)cc1

Standard InChI:  InChI=1S/C21H27N5O7S/c1-24(2)21(30)33-15-8-6-14(7-9-15)11-17(20(28)29)23-19(27)18-5-4-10-26(18)34(31,32)16-12-22-25(3)13-16/h6-9,12-13,17-18H,4-5,10-11H2,1-3H3,(H,23,27)(H,28,29)/t17-,18-/m0/s1

Standard InChI Key:  QYYRJAZVBRBKSA-ROUUACIJSA-N

Alternative Forms

1. Parent:

   

   ALA3955325

   (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

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: 493.54

Molecular Weight (Monoisotopic): 493.1631

AlogP: 0.45

#Rotatable Bonds: 8

Polar Surface Area: 151.14

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.93

CX Basic pKa: 0.49

CX LogP: 0.39

CX LogD: -3.09

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.54

Np Likeness Score: -1.43

References

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

Source

Source(1):

• Patent Bioactivity Data