ID: ALA246022

Max Phase: Preclinical

Molecular Formula: C18H28BrNO3

Molecular Weight: 386.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(Br)=C\CC/C(C)=C/CC(C)(C)/C=C/C(=O)N[C@@H](C)C(=O)O

Standard InChI:  InChI=1S/C18H28BrNO3/c1-13(7-6-8-14(2)19)9-11-18(4,5)12-10-16(21)20-15(3)17(22)23/h8-10,12,15H,6-7,11H2,1-5H3,(H,20,21)(H,22,23)/b12-10+,13-9+,14-8+/t15-/m0/s1

Standard InChI Key:  NXDOHVNVWZYDTF-FXUUAAGUSA-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: 386.33

Molecular Weight (Monoisotopic): 385.1253

AlogP: 4.57

#Rotatable Bonds: 9

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.19

CX Basic pKa:

CX LogP: 4.21

CX LogD: 1.17

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.45

Np Likeness Score: 0.84

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