2-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)sulfamoyl]phenyl 5-azidopentanoate

ID: ALA5268049

Max Phase: Preclinical

Molecular Formula: C25H20N4O8S

Molecular Weight: 536.52

Names and Identifiers

Canonical SMILES:  [N-]=[N+]=NCCCCC(=O)Oc1ccccc1S(=O)(=O)Nc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O

Standard InChI:  InChI=1S/C25H20N4O8S/c26-29-27-12-6-5-11-20(30)37-18-9-3-4-10-19(18)38(35,36)28-17-13-16-21(25(34)24(17)33)23(32)15-8-2-1-7-14(15)22(16)31/h1-4,7-10,13,28,33-34H,5-6,11-12H2

Standard InChI Key:  YUOCNBOTJJMIBK-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  37   1  38  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5268049

   ---

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: 536.52

Molecular Weight (Monoisotopic): 536.1002

AlogP: 4.06

#Rotatable Bonds: 9

Polar Surface Area: 195.83

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.09

CX Basic pKa: ┄

CX LogP: 4.68

CX LogD: 3.68

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.05

Np Likeness Score: -0.02

References

1. Yang GJ, Tao F, Zhong HJ, Yang C, Chen J..  (2022)  Targeting PGAM1 in cancer: An emerging therapeutic opportunity.,  244  [PMID:36215859] [10.1016/j.ejmech.2022.114798]

Source

Source(1):

• Scientific Literature