Rac-3-(3-Fluorophenyl)-3-((5-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy)pyridin-2-yl)amino)propanoic Acid

ID: ALA4547961

PubChem CID: 155554134

Max Phase: Preclinical

Molecular Formula: C24H25FN4O3

Molecular Weight: 436.49

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(F)c1

Standard InChI:  InChI=1S/C24H25FN4O3/c25-18-5-1-3-17(13-18)21(14-23(30)31)29-22-9-8-20(15-27-22)32-12-10-19-7-6-16-4-2-11-26-24(16)28-19/h1,3,5-9,13,15,21H,2,4,10-12,14H2,(H,26,28)(H,27,29)(H,30,31)

Standard InChI Key:  ZXOXNDAOKAWEEQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   24.5860  -12.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.0148  -12.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7313  -12.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0106  -11.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5817  -11.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2956  -10.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2918   -9.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5748   -9.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.0043   -9.5379    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 28 32  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4547961

    ---

Associated Targets(Human)

ITGAV Tchem Integrin alpha-V/beta-6 (509 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ITGB3 Tclin Integrin alpha-V/beta-3 (2708 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Biocomponents

Calculated Properties

Molecular Weight: 436.49Molecular Weight (Monoisotopic): 436.1911AlogP: 4.22#Rotatable Bonds: 9
Polar Surface Area: 96.37Molecular Species: ACIDHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 2.76CX Basic pKa: 7.35CX LogP: 1.44CX LogD: 1.37
Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.46Np Likeness Score: -0.85

References

1. Anderson NA, Campos S, Butler S, Copley RCB, Duncan I, Harrison S, Le J, Maghames R, Pastor-Garcia A, Pritchard JM, Rowedder JE, Smith CE, Thomas J, Vitulli G, Macdonald SJF..  (2019)  Discovery of an Orally Bioavailable Pan αv Integrin Inhibitor for Idiopathic Pulmonary Fibrosis.,  62  (19): [PMID:31497959] [10.1021/acs.jmedchem.9b00962]

Source