ID: ALA403175

Max Phase: Preclinical

Molecular Formula: C18H10Br2N2O2

Molecular Weight: 446.10

Molecule Type: Small molecule

Representations

Synonyms (1): Eudistomin Y4
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C(c1ccc(O)c(Br)c1)c1nccc2c1[nH]c1ccc(Br)cc12

Standard InChI:  InChI=1S/C18H10Br2N2O2/c19-10-2-3-14-12(8-10)11-5-6-21-17(16(11)22-14)18(24)9-1-4-15(23)13(20)7-9/h1-8,22-23H

Standard InChI Key:  AEXFJGQPZSMAKD-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: 446.10

Molecular Weight (Monoisotopic): 443.9109

AlogP: 5.18

#Rotatable Bonds: 2

Polar Surface Area: 65.98

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.35

CX Basic pKa: 2.75

CX LogP: 4.95

CX LogD: 3.90

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.42

Np Likeness Score: 0.25

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