ID: ALA2417778

Max Phase: Preclinical

Molecular Formula: C22H22Br3N3O3

Molecular Weight: 616.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Cc2nc(-c3cc(Br)c(OCCN(C)C)c(Br)c3)c[nH]c2=O)cc1Br

Standard InChI:  InChI=1S/C22H22Br3N3O3/c1-28(2)6-7-31-21-16(24)10-14(11-17(21)25)19-12-26-22(29)18(27-19)9-13-4-5-20(30-3)15(23)8-13/h4-5,8,10-12H,6-7,9H2,1-3H3,(H,26,29)

Standard InChI Key:  AAUORFNJZIOJEL-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: 616.15

Molecular Weight (Monoisotopic): 612.9211

AlogP: 5.26

#Rotatable Bonds: 8

Polar Surface Area: 67.45

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.82

CX Basic pKa: 8.63

CX LogP: 4.82

CX LogD: 3.56

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.37

Np Likeness Score: -0.43

References

1. 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