ID: ALA2417881

Max Phase: Preclinical

Molecular Formula: C25H26Br3N3O4

Molecular Weight: 672.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Cc2nc(-c3cc(Br)c(OCCCN4CCOCC4)c(Br)c3)c[nH]c2=O)cc1Br

Standard InChI:  InChI=1S/C25H26Br3N3O4/c1-33-23-4-3-16(11-18(23)26)12-21-25(32)29-15-22(30-21)17-13-19(27)24(20(28)14-17)35-8-2-5-31-6-9-34-10-7-31/h3-4,11,13-15H,2,5-10,12H2,1H3,(H,29,32)

Standard InChI Key:  SQJVJCSXGWSIER-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: 672.21

Molecular Weight (Monoisotopic): 668.9473

AlogP: 5.42

#Rotatable Bonds: 9

Polar Surface Area: 76.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.81

CX Basic pKa: 6.87

CX LogP: 4.66

CX LogD: 4.54

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -0.72

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