ID: ALA241735

Max Phase: Preclinical

Molecular Formula: C15H23BrO2

Molecular Weight: 315.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(Br)=C\CC/C(C)=C/CC(C)(C)/C=C/C(=O)O

Standard InChI:  InChI=1S/C15H23BrO2/c1-12(6-5-7-13(2)16)8-10-15(3,4)11-9-14(17)18/h7-9,11H,5-6,10H2,1-4H3,(H,17,18)/b11-9+,12-8+,13-7+

Standard InChI Key:  QKEGEQNDBABUIT-SKTNYSRSSA-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: 315.25

Molecular Weight (Monoisotopic): 314.0881

AlogP: 5.07

#Rotatable Bonds: 7

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.97

CX Basic pKa:

CX LogP: 4.75

CX LogD: 2.35

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.53

Np Likeness Score: 1.54

References

1. Kitayama T, Iwabuchi R, Minagawa S, Sawada S, Okumura R, Hoshino K, Cappiello J, Utsumi R..  (2007)  Synthesis of a novel inhibitor against MRSA and VRE: preparation from zerumbone ring opening material showing histidine-kinase inhibition.,  17  (4): [PMID:17157007] [10.1016/j.bmcl.2006.11.015]

Source

Source(1):

• Scientific Literature