2-[[4-hydroxy-1-methoxy-7-(4-phenoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid

ID: ALA5207720

PubChem CID: 163321764

Max Phase: Preclinical

Molecular Formula: C25H20N2O7

Molecular Weight: 460.44

Names and Identifiers

Canonical SMILES:  COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(Oc4ccccc4)cc3)cc12

Standard InChI:  InChI=1S/C25H20N2O7/c1-32-25-20-13-18(11-12-19(20)23(30)22(27-25)24(31)26-14-21(28)29)34-17-9-7-16(8-10-17)33-15-5-3-2-4-6-15/h2-13,30H,14H2,1H3,(H,26,31)(H,28,29)

Standard InChI Key:  NUAFQTOBMYYSNS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5207720

   ---

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: 460.44

Molecular Weight (Monoisotopic): 460.1271

AlogP: 4.35

#Rotatable Bonds: 8

Polar Surface Area: 127.21

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.09

CX Basic pKa: 1.65

CX LogP: 4.25

CX LogD: 0.92

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -0.29

References

1. Li Q, Yao B, Zhao S, Lu Z, Zhang Y, Xiang Q, Wu X, Yu H, Zhang C, Li J, Zhuang X, Wu D, Li Y, Xu Y..  (2022)  Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor β Agonist.,  65  (10.0): [PMID:35507418] [10.1021/acs.jmedchem.2c00144]

Source

Source(1):

• Scientific Literature