ID: ALA247052

Max Phase: Preclinical

Molecular Formula: C17H26BrNO3

Molecular Weight: 372.30

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H26BrNO3/c1-13(6-5-7-14(2)18)8-10-17(3,4)11-9-15(20)19-12-16(21)22/h7-9,11H,5-6,10,12H2,1-4H3,(H,19,20)(H,21,22)/b11-9+,13-8+,14-7+

Standard InChI Key:  FNXXBDQTIZRBKV-JYJRELQESA-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: 372.30

Molecular Weight (Monoisotopic): 371.1096

AlogP: 4.18

#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: 4.17

CX Basic pKa:

CX LogP: 3.65

CX LogD: 0.59

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.47

Np Likeness Score: 0.96

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