ID: ALA4287957

Max Phase: Preclinical

Molecular Formula: C20H15NO4

Molecular Weight: 333.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C(O)=Cc2cn(CCO)c(=O)c3ccc(-c4ccccc4)c1c23

Standard InChI:  InChI=1S/C20H15NO4/c22-9-8-21-11-13-10-16(23)19(24)18-14(12-4-2-1-3-5-12)6-7-15(17(13)18)20(21)25/h1-7,10-11,22-23H,8-9H2

Standard InChI Key:  KYGKKHALBWGHMI-UHFFFAOYSA-N

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

Properties

Molecular Weight: 333.34

Molecular Weight (Monoisotopic): 333.1001

AlogP: 2.76

#Rotatable Bonds: 3

Polar Surface Area: 79.53

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.21

CX Basic pKa:

CX LogP: 1.63

CX LogD: 1.63

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: 0.43

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