ID: ALA2048346

Max Phase: Preclinical

Molecular Formula: C18H13BrN2O

Molecular Weight: 353.22

Molecule Type: Small molecule

Representations

Synonyms (1): Eudistomin Y13
Synonyms from Alternative Forms(1):

Canonical SMILES:  OC(c1ccccc1)c1nccc2c1[nH]c1ccc(Br)cc12

Standard InChI:  InChI=1S/C18H13BrN2O/c19-12-6-7-15-14(10-12)13-8-9-20-17(16(13)21-15)18(22)11-4-2-1-3-5-11/h1-10,18,21-22H

Standard InChI Key:  FUINDJPWTVFMGF-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: 353.22

Molecular Weight (Monoisotopic): 352.0211

AlogP: 4.56

#Rotatable Bonds: 2

Polar Surface Area: 48.91

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.58

CX Basic pKa: 4.43

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: 0.23

References

1. 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