11-hydroxy-5-methyl-2-(2-methyloxiran-2-yl)-1H-naphtho[2,3-h]chromene-4,7,12-trione

ID: ALA3597269

Chembl Id: CHEMBL3597269

PubChem CID: 122183414

Max Phase: Preclinical

Molecular Formula: C21H14O6

Molecular Weight: 362.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc2c(c3oc(C4(C)CO4)cc(=O)c13)C(=O)c1c(O)cccc1C2=O

Standard InChI:  InChI=1S/C21H14O6/c1-9-6-11-17(19(25)16-10(18(11)24)4-3-5-12(16)22)20-15(9)13(23)7-14(27-20)21(2)8-26-21/h3-7,22H,8H2,1-2H3

Standard InChI Key:  HJOIENBXXXXLOM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3597269

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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: 362.34

Molecular Weight (Monoisotopic): 362.0790

AlogP: 2.83

#Rotatable Bonds: 1

Polar Surface Area: 97.11

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.79

CX Basic pKa: ┄

CX LogP: 3.44

CX LogD: 3.29

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.52

Np Likeness Score: 1.64

References

1. Rixson JE, Abraham JR, Egoshi Y, Skelton BW, Young K, Gilbert J, Sakoff JA, Gericke KM, McCluskey A, Stewart SG..  (2015)  The synthesis and biological activity of novel anthracenone-pyranones and anthracenone-furans.,  23  (13): [PMID:25979375] [10.1016/j.bmc.2015.04.032]

Source

Source(1):

• Scientific Literature