ID: ALA392327

Max Phase: Preclinical

Molecular Formula: C24H32BrNO3

Molecular Weight: 462.43

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](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C24H32BrNO3/c1-18(9-8-10-19(2)25)13-15-24(3,4)16-14-22(27)26-21(23(28)29)17-20-11-6-5-7-12-20/h5-7,10-14,16,21H,8-9,15,17H2,1-4H3,(H,26,27)(H,28,29)/b16-14+,18-13+,19-10+/t21-/m0/s1

Standard InChI Key:  JRHMEMQDNXZMTR-NUMKNYEMSA-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: 462.43

Molecular Weight (Monoisotopic): 461.1566

AlogP: 5.80

#Rotatable Bonds: 11

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.20

CX Basic pKa:

CX LogP: 5.87

CX LogD: 2.83

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.32

Np Likeness Score: 0.73

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