2-amino-3-[4-[[7-(3-aminophenyl)-2-naphthyl]oxy]-3,5-dichloro-phenyl]propanoic acid

ID: ALA5220432

Chembl Id: CHEMBL5220432

PubChem CID: 168299327

Max Phase: Preclinical

Molecular Formula: C25H20Cl2N2O3

Molecular Weight: 467.35

Names and Identifiers

Canonical SMILES:  Nc1cccc(-c2ccc3ccc(Oc4c(Cl)cc(CC(N)C(=O)O)cc4Cl)cc3c2)c1

Standard InChI:  InChI=1S/C25H20Cl2N2O3/c26-21-8-14(10-23(29)25(30)31)9-22(27)24(21)32-20-7-6-15-4-5-17(11-18(15)13-20)16-2-1-3-19(28)12-16/h1-9,11-13,23H,10,28-29H2,(H,30,31)

Standard InChI Key:  BJVVWYDTSJLTHC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5220432

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 467.35

Molecular Weight (Monoisotopic): 466.0851

AlogP: 6.14

#Rotatable Bonds: 6

Polar Surface Area: 98.57

Molecular Species: ZWITTERION

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.16

CX Basic pKa: 9.42

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.30

Np Likeness Score: -0.01

References

1. Wang Y, Qin L, Chen W, Chen Q, Sun J, Wang G..  (2021)  Novel strategies to improve tumour therapy by targeting the proteins MCT1, MCT4 and LAT1.,  226  [PMID:34517305] [10.1016/j.ejmech.2021.113806]

Source

Source(1):

• Scientific Literature