ID: ALA3818162

Max Phase: Preclinical

Molecular Formula: C14H11Br2N

Molecular Weight: 353.06

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)c2[nH]c3cc(Br)c(Br)cc3c2c1

Standard InChI:  InChI=1S/C14H11Br2N/c1-7-3-8(2)14-10(4-7)9-5-11(15)12(16)6-13(9)17-14/h3-6,17H,1-2H3

Standard InChI Key:  SQFJEERMJPPFEA-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: 353.06

Molecular Weight (Monoisotopic): 350.9258

AlogP: 5.46

#Rotatable Bonds: 0

Polar Surface Area: 15.79

Molecular Species: NEUTRAL

HBA: 0

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.66

CX LogD: 5.66

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.55

Np Likeness Score: -0.08

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