2,2',2'',2'''-((3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetrayl)tetrakis(sulfanediyl))tetraacetic acid

ID: ALA5279907

Chembl Id: CHEMBL5279907

Max Phase: Preclinical

Molecular Formula: C14H12O10S4

Molecular Weight: 468.51

Names and Identifiers

Canonical SMILES:  O=C(O)CSC1=C(SCC(=O)O)C(=O)C(SCC(=O)O)=C(SCC(=O)O)C1=O

Standard InChI:  InChI=1S/C14H12O10S4/c15-5(16)1-25-11-9(23)13(27-3-7(19)20)14(28-4-8(21)22)10(24)12(11)26-2-6(17)18/h1-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)

Standard InChI Key:  UHYAMQHNYHIPBZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279907

   ---

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: 468.51

Molecular Weight (Monoisotopic): 467.9313

AlogP: 0.83

#Rotatable Bonds: 12

Polar Surface Area: 183.34

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.81

CX Basic pKa: ┄

CX LogP: -0.78

CX LogD: -14.22

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.30

Np Likeness Score: -0.13

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