ID: ALA2417879

Max Phase: Preclinical

Molecular Formula: C23H22Br2N4O2

Molecular Weight: 546.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNCCCOc1c(Br)cc(-c2c[nH]c(=O)c(Cc3c[nH]c4ccccc34)n2)cc1Br

Standard InChI:  InChI=1S/C23H22Br2N4O2/c1-26-7-4-8-31-22-17(24)9-14(10-18(22)25)21-13-28-23(30)20(29-21)11-15-12-27-19-6-3-2-5-16(15)19/h2-3,5-6,9-10,12-13,26-27H,4,7-8,11H2,1H3,(H,28,30)

Standard InChI Key:  KJZSBZUBGSFSLC-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: 546.26

Molecular Weight (Monoisotopic): 544.0110

AlogP: 5.02

#Rotatable Bonds: 8

Polar Surface Area: 82.80

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.89

CX Basic pKa: 10.03

CX LogP: 3.58

CX LogD: 1.39

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.27

Np Likeness Score: -0.25

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