4-(4-acetamidophenylamino)-1-amino-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid

ID: ALA1206417

Chembl Id: CHEMBL1206417

Cas Number: 6247-34-3

PubChem CID: 22936

Max Phase: Preclinical

Molecular Formula: C22H17N3O6S

Molecular Weight: 451.46

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-366218 | 6247-34-3|CHEMBL1206417|2-Anthracenesulfonic acid, 4-[[4-(acetylamino)phenyl]amino]-1-amino-9,10-dihydro-9,10-dioxo-|NSC366218|NSC-366218|2-Anthracenesulfonic acid, 4-((4-(acetylamino)phenyl)amino)-1-amino-9,10-dihydro-9,10-dioxo-|C.I. 62125|EINECS 228-364-8|Egacid Blue A 2G|Ahcoquinone Blue A 2G|Anthraquinone Blue 2GAN|4-(4-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonic acid|Acid Alizarine Blue A 2G|Alizarine Direct Blue A 2G|Calcocid Alizarine Blue A 2G|SCHEMBL9173299|DShow More⌵

Canonical SMILES:  CC(=O)Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1

Standard InChI:  InChI=1S/C22H17N3O6S/c1-11(26)24-12-6-8-13(9-7-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-4-2-3-5-15(14)22(19)28/h2-10,25H,23H2,1H3,(H,24,26)(H,29,30,31)

Standard InChI Key:  CKDSSRXGNPFPPZ-UHFFFAOYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA1206417

   Sodium 4-((4-acetamidophenyl)amino)-1-amino-9，10-dioxo-9，10-dihydroanthracene-2-sulfonate

2. Parent:

   

   ALA1206417

   2-Anthracenesulfonic acid, 4-[[4-(acetylamino)phenyl]amino]-1-amino-9,10-dihydro-9,10-dioxo-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 451.46

Molecular Weight (Monoisotopic): 451.0838

AlogP: 2.99

#Rotatable Bonds: 4

Polar Surface Area: 155.66

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -2.97

CX Basic pKa: ┄

CX LogP: 2.13

CX LogD: 1.52

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.27

Np Likeness Score: -0.47

References

1. Sierecki E, Sinko W, McCammon JA, Newton AC..  (2010)  Discovery of small molecule inhibitors of the PH domain leucine-rich repeat protein phosphatase (PHLPP) by chemical and virtual screening.,  53  (19): [PMID:20836557] [10.1021/jm100331d]

Source

Source(1):

• Scientific Literature