ID: ALA3609760

Max Phase: Preclinical

Molecular Formula: C21H18O8

Molecular Weight: 398.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(O)cc(O)c1C(=O)O[C@]1(C)C(=O)C=C2C=C(/C=C/CO)OC=C2C1=O

Standard InChI:  InChI=1S/C21H18O8/c1-11-6-13(23)9-16(24)18(11)20(27)29-21(2)17(25)8-12-7-14(4-3-5-22)28-10-15(12)19(21)26/h3-4,6-10,22-24H,5H2,1-2H3/b4-3+/t21-/m1/s1

Standard InChI Key:  NXJNWGPNUAVXHT-YEFOHOTDSA-N

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

Properties

Molecular Weight: 398.37

Molecular Weight (Monoisotopic): 398.1002

AlogP: 1.75

#Rotatable Bonds: 4

Polar Surface Area: 130.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.68

CX Basic pKa:

CX LogP: 2.90

CX LogD: 2.87

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: 2.85

References

1. Zhao DL, Shao CL, Zhang Q, Wang KL, Guan FF, Shi T, Wang CY..  (2015)  Azaphilone and Diphenyl Ether Derivatives from a Gorgonian-Derived Strain of the Fungus Penicillium pinophilum.,  78  (9): [PMID:26291474] [10.1021/acs.jnatprod.5b00575]

2. Ren J, Ding SS, Zhu A, Cao F, Zhu HJ..  (2017)  Bioactive Azaphilone Derivatives from the Fungus Talaromyces aculeatus.,  80  (8): [PMID:28749670] [10.1021/acs.jnatprod.7b00032]

Source

Source(1):

• Scientific Literature