ID: ALA4282798

Max Phase: Preclinical

Molecular Formula: C27H19NO5

Molecular Weight: 437.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C(O)=Cc2cn([C@@H](Cc3ccccc3)C(=O)O)c(=O)c3ccc(-c4ccccc4)c1c23

Standard InChI:  InChI=1S/C27H19NO5/c29-22-14-18-15-28(21(27(32)33)13-16-7-3-1-4-8-16)26(31)20-12-11-19(17-9-5-2-6-10-17)24(23(18)20)25(22)30/h1-12,14-15,21,29H,13H2,(H,32,33)/t21-/m0/s1

Standard InChI Key:  TVIFBNXHJJBSNW-NRFANRHFSA-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: 437.45

Molecular Weight (Monoisotopic): 437.1263

AlogP: 4.63

#Rotatable Bonds: 5

Polar Surface Area: 96.60

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.50

CX Basic pKa:

CX LogP: 4.03

CX LogD: 0.64

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: 0.37

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