ID: ALA4276724

Max Phase: Preclinical

Molecular Formula: C19H12O6

Molecular Weight: 336.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1OC(C(=O)O)c2cc(O)c(O)c3c(-c4ccccc4)ccc1c23

Standard InChI:  InChI=1S/C19H12O6/c20-13-8-12-14-11(19(24)25-17(12)18(22)23)7-6-10(15(14)16(13)21)9-4-2-1-3-5-9/h1-8,17,20-21H,(H,22,23)

Standard InChI Key:  IOHMHPFQZNYBHS-UHFFFAOYSA-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: 336.30

Molecular Weight (Monoisotopic): 336.0634

AlogP: 3.21

#Rotatable Bonds: 2

Polar Surface Area: 104.06

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.37

CX Basic pKa:

CX LogP: 3.25

CX LogD: -0.18

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.49

Np Likeness Score: 0.88

References

1. Chen Y, Paetz C, Schneider B..  (2018)  Precursor-Directed Biosynthesis of Phenylbenzoisoquinolindione Alkaloids and the Discovery of a Phenylphenalenone-Based Plant Defense Mechanism.,  81  (4): [PMID:29509420] [10.1021/acs.jnatprod.7b00885]

Source

Source(1):

• Scientific Literature