(S)-4-Oxo-3-phenyl-4-((R)-3-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl)pyrrolidin-1-yl)butanoic acid

ID: ALA4800284

Chembl Id: CHEMBL4800284

PubChem CID: 162677205

Max Phase: Preclinical

Molecular Formula: C24H29N3O3

Molecular Weight: 407.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1ccccc1

Standard InChI:  InChI=1S/C24H29N3O3/c28-22(29)15-21(18-5-2-1-3-6-18)24(30)27-14-12-17(16-27)8-10-20-11-9-19-7-4-13-25-23(19)26-20/h1-3,5-6,9,11,17,21H,4,7-8,10,12-16H2,(H,25,26)(H,28,29)/t17-,21+/m1/s1

Standard InChI Key:  FRVXYRMGRBRKHN-UTKZUKDTSA-N

Alternative Forms

1. Parent:

   

   ALA4800284

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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: 407.51

Molecular Weight (Monoisotopic): 407.2209

AlogP: 3.48

#Rotatable Bonds: 7

Polar Surface Area: 82.53

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.49

CX Basic pKa: 7.52

CX LogP: 0.79

CX LogD: 0.56

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.73

Np Likeness Score: -0.40

References

1. Lippa RA,Barrett J,Pal S,Rowedder JE,Murphy JA,Barrett TN.  (2020)  Discovery of the first potent and selective αβ integrin inhibitor based on an amide-containing core.,  208  [PMID:32865176] [10.1016/j.ejmech.2020.112719]

Source

Source(1):

• Scientific Literature