ID: ALA3085356

Max Phase: Preclinical

Molecular Formula: C26H33BrN2O3

Molecular Weight: 501.47

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](Cc1c[nH]c2ccccc12)C(=O)O

Standard InChI:  InChI=1S/C26H33BrN2O3/c1-18(8-7-9-19(2)27)12-14-26(3,4)15-13-24(30)29-23(25(31)32)16-20-17-28-22-11-6-5-10-21(20)22/h5-6,9-13,15,17,23,28H,7-8,14,16H2,1-4H3,(H,29,30)(H,31,32)/b15-13+,18-12+,19-9+/t23-/m0/s1

Standard InChI Key:  NPAHYGKSENJFFL-YNJXMZRRSA-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: 501.47

Molecular Weight (Monoisotopic): 500.1675

AlogP: 6.28

#Rotatable Bonds: 11

Polar Surface Area: 82.19

Molecular Species: ACID

HBA: 2

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.24

CX Basic pKa:

CX LogP: 5.97

CX LogD: 2.97

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.25

Np Likeness Score: 0.66

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