ID: ALA2377637

Max Phase: Preclinical

Molecular Formula: C14H11Br2NO2

Molecular Weight: 385.06

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(/C=C/C(=O)c2cccc(O)c2)cc(Br)c1Br

Standard InChI:  InChI=1S/C14H11Br2NO2/c1-17-10(8-12(15)14(17)16)5-6-13(19)9-3-2-4-11(18)7-9/h2-8,18H,1H3/b6-5+

Standard InChI Key:  LOBMNUIOHRLYIE-AATRIKPKSA-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: 385.06

Molecular Weight (Monoisotopic): 382.9157

AlogP: 4.15

#Rotatable Bonds: 3

Polar Surface Area: 42.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.89

CX Basic pKa:

CX LogP: 4.05

CX LogD: 4.03

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.64

Np Likeness Score: 0.17

References

1. Rane RA, Sahu NU, Gutte SD, Mahajan AA, Shah CP, Bangalore P..  (2013)  Synthesis and evaluation of novel marine bromopyrrole alkaloid-based hybrids as anticancer agents.,  63  [PMID:23584542] [10.1016/j.ejmech.2013.03.029]

Source

Source(1):

• Scientific Literature