(E)-3-((5-cyano-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazenyl)benzoic acid

ID: ALA5276398

Chembl Id: CHEMBL5276398

Max Phase: Preclinical

Molecular Formula: C14H10N4O4

Molecular Weight: 298.26

Names and Identifiers

Canonical SMILES:  Cc1c(/N=N/c2cccc(C(=O)O)c2)c(O)[nH]c(=O)c1C#N

Standard InChI:  InChI=1S/C14H10N4O4/c1-7-10(6-15)12(19)16-13(20)11(7)18-17-9-4-2-3-8(5-9)14(21)22/h2-5H,1H3,(H,21,22)(H2,16,19,20)/b18-17+

Standard InChI Key:  HOSXVZRIEDXKBM-ISLYRVAYSA-N

Alternative Forms

1. Parent:

   

   ALA5276398

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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: 298.26

Molecular Weight (Monoisotopic): 298.0702

AlogP: 2.37

#Rotatable Bonds: 3

Polar Surface Area: 138.90

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.29

CX Basic pKa: ┄

CX LogP: 1.74

CX LogD: -4.54

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.75

Np Likeness Score: -0.91

References

1. Zhao JY, Feng KR, Wang F, Zhang JW, Cheng JF, Lin GQ, Gao D, Tian P..  (2021)  A retrospective overview of PHGDH and its inhibitors for regulating cancer metabolism.,  217  [PMID:33756126] [10.1016/j.ejmech.2021.113379]

Source

Source(1):

• Scientific Literature