ID: ALA2417776

Max Phase: Preclinical

Molecular Formula: C22H23Br2N3O2

Molecular Weight: 521.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCCOc1c(Br)cc(-c2c[nH]c(=O)c(Cc3ccccc3)n2)cc1Br

Standard InChI:  InChI=1S/C22H23Br2N3O2/c1-27(2)9-6-10-29-21-17(23)12-16(13-18(21)24)20-14-25-22(28)19(26-20)11-15-7-4-3-5-8-15/h3-5,7-8,12-14H,6,9-11H2,1-2H3,(H,25,28)

Standard InChI Key:  LUYUMRMCZSSWMT-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: 521.25

Molecular Weight (Monoisotopic): 519.0157

AlogP: 4.88

#Rotatable Bonds: 8

Polar Surface Area: 58.22

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.82

CX Basic pKa: 9.24

CX LogP: 4.14

CX LogD: 2.41

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.43

Np Likeness Score: -0.51

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