ID: ALA245419

Max Phase: Preclinical

Molecular Formula: C24H32BrNO4

Molecular Weight: 478.43

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](Cc1ccc(O)cc1)C(=O)O

Standard InChI:  InChI=1S/C24H32BrNO4/c1-17(6-5-7-18(2)25)12-14-24(3,4)15-13-22(28)26-21(23(29)30)16-19-8-10-20(27)11-9-19/h7-13,15,21,27H,5-6,14,16H2,1-4H3,(H,26,28)(H,29,30)/b15-13+,17-12+,18-7+/t21-/m0/s1

Standard InChI Key:  VNXORHLPJPZNDE-ZITBMAGASA-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: 478.43

Molecular Weight (Monoisotopic): 477.1515

AlogP: 5.50

#Rotatable Bonds: 11

Polar Surface Area: 86.63

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.94

CX Basic pKa:

CX LogP: 5.57

CX LogD: 2.37

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.29

Np Likeness Score: 0.90

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