ID: ALA1161507

Max Phase: Preclinical

Molecular Formula: C9H11Br2NO

Molecular Weight: 309.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c(Br)cc(CCN)cc1Br

Standard InChI:  InChI=1S/C9H11Br2NO/c1-13-9-7(10)4-6(2-3-12)5-8(9)11/h4-5H,2-3,12H2,1H3

Standard InChI Key:  LFYPXTIJRXGXFZ-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: 309.00

Molecular Weight (Monoisotopic): 306.9207

AlogP: 2.72

#Rotatable Bonds: 3

Polar Surface Area: 35.25

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.78

CX LogP: 2.77

CX LogD: 0.47

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.93

Np Likeness Score: 0.50

References

1. Schoenfeld RC, Conova S, Rittschof D, Ganem B..  (2002)  Cytotoxic, antifouling bromotyramines: a synthetic study on simple marine natural products and Their analogues.,  12  (5): [PMID:11859011] [10.1016/s0960-894x(02)00022-7]

Source

Source(1):

• Scientific Literature