(3,4-dihydro-4-hydroxy-8-methoxynaphthalene-1(2H)-one)

ID: ALA226407

Chembl Id: CHEMBL226407

PubChem CID: 44423671

Max Phase: Preclinical

Molecular Formula: C11H12O3

Molecular Weight: 192.21

Molecule Type: Small molecule

Names and Identifiers

Synonyms: nodulisporone | nodulisporone|CHEMBL226407|BDBM50208247|(3,4-dihydro-4-hydroxy-8-methoxynaphthalene-1(2H)-one)

Canonical SMILES:  COc1cccc2c1C(=O)CCC2O

Standard InChI:  InChI=1S/C11H12O3/c1-14-10-4-2-3-7-8(12)5-6-9(13)11(7)10/h2-4,8,12H,5-6H2,1H3

Standard InChI Key:  YVFDRXJKRIDQPY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA226407

   NODULISPORONE

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: 192.21

Molecular Weight (Monoisotopic): 192.0786

AlogP: 1.71

#Rotatable Bonds: 1

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.89

CX LogD: 0.89

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.74

Np Likeness Score: 1.19

References

1. Kamisuki S, Ishimaru C, Onoda K, Kuriyama I, Ida N, Sugawara F, Yoshida H, Mizushina Y..  (2007)  Nodulisporol and Nodulisporone, novel specific inhibitors of human DNA polymerase lambda from a fungus, Nodulisporium sp.,  15  (9): [PMID:17363259] [10.1016/j.bmc.2007.02.052]

Source

Source(1):

• Scientific Literature