ID: ALA2316911

Max Phase: Preclinical

Molecular Formula: C18H12Br3ClN2O2

Molecular Weight: 563.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Cc2nc(-c3cc(Br)c(O)c(Br)c3)cnc2Cl)cc1Br

Standard InChI:  InChI=1S/C18H12Br3ClN2O2/c1-26-16-3-2-9(4-11(16)19)5-14-18(22)23-8-15(24-14)10-6-12(20)17(25)13(21)7-10/h2-4,6-8,25H,5H2,1H3

Standard InChI Key:  HEUIDAHIGZIDOU-UHFFFAOYSA-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: 563.47

Molecular Weight (Monoisotopic): 559.8137

AlogP: 6.39

#Rotatable Bonds: 4

Polar Surface Area: 55.24

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.29

CX Basic pKa:

CX LogP: 6.21

CX LogD: 5.10

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.40

Np Likeness Score: -0.25

References

1. Saha S, Venkata Ramana Reddy Ch, Chiranjeevi T, Addepally U, Chinta Rao TS, Patro B..  (2013)  The first total synthesis and biological evaluation of marine natural products ma'edamines A and B.,  23  (4): [PMID:23305918] [10.1016/j.bmcl.2012.12.033]

2. Saha S, Reddy ChV, Xu S, Sankar S, Neamati N, Patro B..  (2013)  Synthesis and SAR studies of marine natural products ma'edamines A, B and their analogues.,  23  (18): [PMID:23927972] [10.1016/j.bmcl.2013.07.017]

Source

Source(1):

• Scientific Literature