ID: ALA2417880

Max Phase: Preclinical

Molecular Formula: C18H23Br2N3O2

Molecular Weight: 473.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1nc(-c2cc(Br)c(OCCCN(C)C)c(Br)c2)c[nH]c1=O

Standard InChI:  InChI=1S/C18H23Br2N3O2/c1-11(2)16-18(24)21-10-15(22-16)12-8-13(19)17(14(20)9-12)25-7-5-6-23(3)4/h8-11H,5-7H2,1-4H3,(H,21,24)

Standard InChI Key:  FWYBFLRVURSQCH-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: 473.21

Molecular Weight (Monoisotopic): 471.0157

AlogP: 4.42

#Rotatable Bonds: 7

Polar Surface Area: 58.22

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.83

CX Basic pKa: 9.24

CX LogP: 3.55

CX LogD: 1.82

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.61

Np Likeness Score: -0.52

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