4-(azetidin-1-yl)-N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)benzene-1-sulfonamide

ID: ALA5290046

Chembl Id: CHEMBL5290046

Max Phase: Preclinical

Molecular Formula: C23H18N2O6S

Molecular Weight: 450.47

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(N3CCC3)cc1)c(O)c2O

Standard InChI:  InChI=1S/C23H18N2O6S/c26-20-15-4-1-2-5-16(15)21(27)19-17(20)12-18(22(28)23(19)29)24-32(30,31)14-8-6-13(7-9-14)25-10-3-11-25/h1-2,4-9,12,24,28-29H,3,10-11H2

Standard InChI Key:  ZSFURBMYHHMIKE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290046

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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: 450.47

Molecular Weight (Monoisotopic): 450.0886

AlogP: 2.88

#Rotatable Bonds: 4

Polar Surface Area: 124.01

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.11

CX Basic pKa: 1.50

CX LogP: 4.10

CX LogD: 3.68

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -0.53

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