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

ID: ALA4756649

PubChem CID: 162655364

Max Phase: Preclinical

Molecular Formula: C29H39N5O3

Molecular Weight: 505.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(c2cccc([C@H](CC(=O)O)C(=O)N3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)CC1

Standard InChI:  InChI=1S/C29H39N5O3/c1-32-14-16-33(17-15-32)25-6-2-4-23(18-25)26(19-27(35)36)29(37)34-13-11-21(20-34)7-9-24-10-8-22-5-3-12-30-28(22)31-24/h2,4,6,8,10,18,21,26H,3,5,7,9,11-17,19-20H2,1H3,(H,30,31)(H,35,36)/t21-,26+/m1/s1

Standard InChI Key:  QEDWYURCTRDSED-RLWLMLJZSA-N

Molfile:  

 
     RDKit          2D

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 34 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4756649

   ---

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: 505.66

Molecular Weight (Monoisotopic): 505.3053

AlogP: 3.23

#Rotatable Bonds: 8

Polar Surface Area: 89.01

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.24

CX Basic pKa: 8.06

CX LogP: 0.11

CX LogD: 0.08

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.57

Np Likeness Score: -0.68

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