ID: ALA403176

Max Phase: Preclinical

Molecular Formula: C18H12N2O2

Molecular Weight: 288.31

Molecule Type: Small molecule

Representations

Synonyms (1): Eudistomin Y1
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C(c1ccc(O)cc1)c1nccc2c1[nH]c1ccccc12

Standard InChI:  InChI=1S/C18H12N2O2/c21-12-7-5-11(6-8-12)18(22)17-16-14(9-10-19-17)13-3-1-2-4-15(13)20-16/h1-10,20-21H

Standard InChI Key:  DISBVDLVVUJENS-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: 288.31

Molecular Weight (Monoisotopic): 288.0899

AlogP: 3.65

#Rotatable Bonds: 2

Polar Surface Area: 65.98

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.70

CX Basic pKa: 2.75

CX LogP: 3.41

CX LogD: 3.24

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.55

Np Likeness Score: 0.40

References

1. Wang W, Nam SJ, Lee BC, Kang H..  (2008)  Beta-carboline alkaloids from a Korean tunicate Eudistoma sp.,  71  (2): [PMID:18247569] [10.1021/np070064o]

2. Won TH, Jeon JE, Lee SH, Rho BJ, Oh KB, Shin J..  (2012)  Beta-carboline alkaloids derived from the ascidian Synoicum sp.,  20  (13): [PMID:22652254] [10.1016/j.bmc.2012.05.002]

Source

Source(1):

• Scientific Literature