2,2-dimethyl-4-oxo-5-pentyl-4H-benzo[d][1,3]dioxin-7-yl 2,4-dihydroxy-6-pentyl benzoate

ID: ALA3134404

Chembl Id: CHEMBL3134404

PubChem CID: 76325813

Max Phase: Preclinical

Molecular Formula: C27H34O7

Molecular Weight: 470.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCc1cc(O)cc(O)c1C(=O)Oc1cc(CCCCC)c2c(c1)OC(C)(C)OC2=O

Standard InChI:  InChI=1S/C27H34O7/c1-5-7-9-11-17-13-19(28)15-21(29)23(17)25(30)32-20-14-18(12-10-8-6-2)24-22(16-20)33-27(3,4)34-26(24)31/h13-16,28-29H,5-12H2,1-4H3

Standard InChI Key:  KKAMSMYWKJCMTP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3134404

   (2,2-Dimethyl-4-oxo-5-pentyl-1,3-benzodioxin-7-yl) 2,4-dihydroxy-6-pentylbenzoate

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: 470.56

Molecular Weight (Monoisotopic): 470.2305

AlogP: 6.07

#Rotatable Bonds: 10

Polar Surface Area: 102.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.63

CX Basic pKa: ┄

CX LogP: 8.32

CX LogD: 8.30

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: 1.04

References

1. Lin H, Annamalai T, Bansod P, Tse-Dinh YC, Sun D..  (2013)  Synthesis and antibacterial evaluation of anziaic acid and analogues as topoisomerase I inhibitors.,  4  (12): [PMID:24363888] [10.1039/c3md00238a]

Source

Source(1):

• Scientific Literature