ID: ALA2417882

Max Phase: Preclinical

Molecular Formula: C25H28Br3N3O3

Molecular Weight: 658.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CCCOc1c(Br)cc(-c2c[nH]c(=O)c(Cc3ccc(OC)c(Br)c3)n2)cc1Br

Standard InChI:  InChI=1S/C25H28Br3N3O3/c1-4-31(5-2)9-6-10-34-24-19(27)13-17(14-20(24)28)22-15-29-25(32)21(30-22)12-16-7-8-23(33-3)18(26)11-16/h7-8,11,13-15H,4-6,9-10,12H2,1-3H3,(H,29,32)

Standard InChI Key:  XSRAQPUQRGODCH-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: 658.23

Molecular Weight (Monoisotopic): 654.9681

AlogP: 6.43

#Rotatable Bonds: 11

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: 9.76

CX LogP: 5.32

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.24

Np Likeness Score: -0.54

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