ID: ALA2417878

Max Phase: Preclinical

Molecular Formula: C24H24Br2N4O2

Molecular Weight: 560.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCCOc1c(Br)cc(-c2c[nH]c(=O)c(Cc3c[nH]c4ccccc34)n2)cc1Br

Standard InChI:  InChI=1S/C24H24Br2N4O2/c1-30(2)8-5-9-32-23-18(25)10-15(11-19(23)26)22-14-28-24(31)21(29-22)12-16-13-27-20-7-4-3-6-17(16)20/h3-4,6-7,10-11,13-14,27H,5,8-9,12H2,1-2H3,(H,28,31)

Standard InChI Key:  GYGWWRXWIAUDSU-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: 560.29

Molecular Weight (Monoisotopic): 558.0266

AlogP: 5.36

#Rotatable Bonds: 8

Polar Surface Area: 74.01

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.82

CX Basic pKa: 9.24

CX LogP: 4.24

CX LogD: 2.51

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: -0.46

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