ID: ALA3818414

Max Phase: Preclinical

Molecular Formula: C10H9Br2NO4

Molecular Weight: 366.99

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)Nc1cc(Br)c(Br)cc1C(=O)OC

Standard InChI:  InChI=1S/C10H9Br2NO4/c1-16-9(14)5-3-6(11)7(12)4-8(5)13-10(15)17-2/h3-4H,1-2H3,(H,13,15)

Standard InChI Key:  ZEBRFAIDLOLJGG-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 366.99

Molecular Weight (Monoisotopic): 364.8898

AlogP: 3.18

#Rotatable Bonds: 2

Polar Surface Area: 64.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.07

CX Basic pKa:

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.82

Np Likeness Score: -0.78

References

1. Li MC, Sun WS, Cheng W, Liu D, Liang H, Zhang QY, Lin WH..  (2016)  Four new minor brominated indole related alkaloids with antibacterial activities from Laurencia similis.,  26  (15): [PMID:27318539] [10.1016/j.bmcl.2016.06.015]

Source

Source(1):

• Scientific Literature