8-(3,4-Dihydroxy-4-methyl-pentyl)-3-isopropyl-7-methyl-[1,2]naphthoquinone

ID: ALA90715

Chembl Id: CHEMBL90715

Cas Number: 240423-23-8

PubChem CID: 10359290

Max Phase: Preclinical

Molecular Formula: C20H26O4

Molecular Weight: 330.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1CCC(O)C(C)(C)O)C(=O)C(=O)C(C(C)C)=C2

Standard InChI:  InChI=1S/C20H26O4/c1-11(2)15-10-13-7-6-12(3)14(17(13)19(23)18(15)22)8-9-16(21)20(4,5)24/h6-7,10-11,16,21,24H,8-9H2,1-5H3

Standard InChI Key:  NZIUPDOWWMGNCV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA90715

   8-(3,4-Dihydroxy-4-methylpentyl)-3-isopropyl-7-methylnaphthalene-1,2-dione

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: 330.42

Molecular Weight (Monoisotopic): 330.1831

AlogP: 2.86

#Rotatable Bonds: 5

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: 13.84

CX Basic pKa: ┄

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.81

Np Likeness Score: 1.93

References

1. Zhang JS, Ding J, Tang QM, Li M, Zhao M, Lu LJ, Chen LJ, Yuan ST..  (1999)  Synthesis and antitumour activity of novel diterpenequinone salvicine and the analogs.,  9  (18): [PMID:10509925] [10.1016/s0960-894x(99)00472-2]

Source

Source(1):

• Scientific Literature