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

ID: ALA4557460

PubChem CID: 139593557

Product Number: G610706, Order Now?

Max Phase: Preclinical

Molecular Formula: C27H30N4O3

Molecular Weight: 458.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(C2CC2)c1

Standard InChI:  InChI=1S/C27H30N4O3/c32-26(33)16-24(21-4-1-3-20(15-21)18-6-7-18)31-25-11-10-23(17-29-25)34-14-12-22-9-8-19-5-2-13-28-27(19)30-22/h1,3-4,8-11,15,17-18,24H,2,5-7,12-14,16H2,(H,28,30)(H,29,31)(H,32,33)

Standard InChI Key:  APVMUACUMAKXLA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 28 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4557460

   GSK2603566A

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: 458.56

Molecular Weight (Monoisotopic): 458.2318

AlogP: 4.96

#Rotatable Bonds: 10

Polar Surface Area: 96.37

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.02

CX Basic pKa: 7.35

CX LogP: 2.09

CX LogD: 2.02

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -0.41

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

Source(1):

• Scientific Literature