ID: ALA2417779

Max Phase: Preclinical

Molecular Formula: C21H20Br3N3O3

Molecular Weight: 602.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNCCOc1c(Br)cc(-c2c[nH]c(=O)c(Cc3ccc(OC)c(Br)c3)n2)cc1Br

Standard InChI:  InChI=1S/C21H20Br3N3O3/c1-25-5-6-30-20-15(23)9-13(10-16(20)24)18-11-26-21(28)17(27-18)8-12-3-4-19(29-2)14(22)7-12/h3-4,7,9-11,25H,5-6,8H2,1-2H3,(H,26,28)

Standard InChI Key:  MFUGLRROJUFEHA-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: 602.12

Molecular Weight (Monoisotopic): 598.9055

AlogP: 4.92

#Rotatable Bonds: 8

Polar Surface Area: 76.24

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.83

CX Basic pKa: 9.41

CX LogP: 4.28

CX LogD: 2.43

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -0.13

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