2-[[(4R)-3-(benzenesulfonyl)-5,5-dimethyl-thiazolidine-4-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid

ID: ALA4645996

Chembl Id: CHEMBL4645996

PubChem CID: 156019278

Max Phase: Preclinical

Molecular Formula: C23H28N4O6S2

Molecular Weight: 520.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)SCN(S(=O)(=O)c2ccccc2)[C@@H]1C(=O)NC(CNC(=O)NCc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C23H28N4O6S2/c1-23(2)19(27(15-34-23)35(32,33)17-11-7-4-8-12-17)20(28)26-18(21(29)30)14-25-22(31)24-13-16-9-5-3-6-10-16/h3-12,18-19H,13-15H2,1-2H3,(H,26,28)(H,29,30)(H2,24,25,31)/t18?,19-/m1/s1

Standard InChI Key:  XKLHCUGVLCGKKX-MUMRKEEXSA-N

Alternative Forms

1. Parent:

   

   ALA4645996

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 520.63

Molecular Weight (Monoisotopic): 520.1450

AlogP: 1.60

#Rotatable Bonds: 9

Polar Surface Area: 144.91

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.30

CX Basic pKa:

CX LogP: 1.37

CX LogD: -2.06

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: -0.85

References

1. Zheng Y, Leftheris K..  (2020)  Insights into Protein-Ligand Interactions in Integrin Complexes: Advances in Structure Determinations.,  63  (11): [PMID:31999923] [10.1021/acs.jmedchem.9b01869]

Source

Source(1):

• Scientific Literature