6-methyl-1,3,8-trihydroxyanthraquinone

ID: ALA405992

Chembl Id: CHEMBL405992

PubChem CID: 12634029

Max Phase: Preclinical

Molecular Formula: C15H10O4

Molecular Weight: 254.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)C(=O)c1cc(O)cc(O)c1C2=O

Standard InChI:  InChI=1S/C15H10O4/c1-7-2-3-9-10(4-7)14(18)11-5-8(16)6-12(17)13(11)15(9)19/h2-6,16-17H,1H3

Standard InChI Key:  PUHSTRUGLOAIJU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA405992

   1,3-Dihydroxy-6-methyl-anthrachinon

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: 254.24

Molecular Weight (Monoisotopic): 254.0579

AlogP: 2.18

#Rotatable Bonds: ┄

Polar Surface Area: 74.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.37

CX Basic pKa: ┄

CX LogP: 3.47

CX LogD: 3.16

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.64

Np Likeness Score: 1.12

References

1. Fedorov O, Marsden B, Pogacic V, Rellos P, Müller S, Bullock AN, Schwaller J, Sundström M, Knapp S..  (2007)  A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases.,  104  (51): [PMID:18077363] [10.1073/pnas.0708800104]

2. Duan F, Li X, Cai S, Xin G, Wang Y, Du D, He S, Huang B, Guo X, Zhao H, Zhang R, Ma L, Liu Y, Du Q, Wei Z, Xing Z, Liang Y, Wu X, Fan C, Ji C, Zeng D, Chen Q, He Y, Liu X, Huang W..  (2014)  Haloemodin as novel antibacterial agent inhibiting DNA gyrase and bacterial topoisomerase I.,  57  (9): [PMID:24588790] [10.1021/jm401685f]

3. Fedorov O, Marsden B, Pogacic V, Rellos P, Müller S, Bullock AN, Schwaller J, Sundström M, Knapp S..  (2007)  A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases.,  104  (51): [PMID:18077363] [10.1073/pnas.0708800104]

Source

Source(1):

• Scientific Literature