ID: ALA2417777

Max Phase: Preclinical

Molecular Formula: C21H21Br2N3O2

Molecular Weight: 507.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNCCCOc1c(Br)cc(-c2c[nH]c(=O)c(Cc3ccccc3)n2)cc1Br

Standard InChI:  InChI=1S/C21H21Br2N3O2/c1-24-8-5-9-28-20-16(22)11-15(12-17(20)23)19-13-25-21(27)18(26-19)10-14-6-3-2-4-7-14/h2-4,6-7,11-13,24H,5,8-10H2,1H3,(H,25,27)

Standard InChI Key:  JWGYFIBZFIPZON-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: 507.23

Molecular Weight (Monoisotopic): 505.0001

AlogP: 4.54

#Rotatable Bonds: 8

Polar Surface Area: 67.01

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.89

CX Basic pKa: 10.03

CX LogP: 3.48

CX LogD: 1.29

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.44

Np Likeness Score: -0.28

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