ID: ALA2417887

Max Phase: Preclinical

Molecular Formula: C24H26Br3N3O3

Molecular Weight: 644.20

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H26Br3N3O3/c1-30(2)8-4-5-9-33-23-18(26)12-16(13-19(23)27)21-14-28-24(31)20(29-21)11-15-6-7-22(32-3)17(25)10-15/h6-7,10,12-14H,4-5,8-9,11H2,1-3H3,(H,28,31)

Standard InChI Key:  BNRZXMBKJQOUNE-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: 644.20

Molecular Weight (Monoisotopic): 640.9524

AlogP: 6.04

#Rotatable Bonds: 10

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: 10.85

CX Basic pKa: 9.75

CX LogP: 5.13

CX LogD: 3.04

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.27

Np Likeness Score: -0.39

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