6-methylanthracene-1,2,8-triol

ID: ALA1939839

Chembl Id: CHEMBL1939839

PubChem CID: 221502

Max Phase: Preclinical

Molecular Formula: C15H12O3

Molecular Weight: 240.26

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-112922 | NSC6152|NSC-112922|CHEMBL1939839|NSC-6152|NSC112922|NCI60_004975

Canonical SMILES:  Cc1cc(O)c2cc3c(O)c(O)ccc3cc2c1

Standard InChI:  InChI=1S/C15H12O3/c1-8-4-10-6-9-2-3-13(16)15(18)12(9)7-11(10)14(17)5-8/h2-7,16-18H,1H3

Standard InChI Key:  CBEBNXQBODNTIB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1939839

   6-Methylanthracene-1,2,8-triol

Molecule Features

Natural Product: Yes

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: 240.26

Molecular Weight (Monoisotopic): 240.0786

AlogP: 3.42

#Rotatable Bonds: ┄

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.92

CX Basic pKa: ┄

CX LogP: 3.55

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.42

Np Likeness Score: 0.81

References

1. Wang Y, Hess TN, Jones V, Zhou JZ, McNeil MR, Andrew McCammon J..  (2011)  Novel inhibitors of Mycobacterium tuberculosis dTDP-6-deoxy-L-lyxo-4-hexulose reductase (RmlD) identified by virtual screening.,  21  (23): [PMID:22014548] [10.1016/j.bmcl.2011.09.094]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays