ID: ALA245420

Max Phase: Preclinical

Molecular Formula: C19H28BrNO5

Molecular Weight: 430.34

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](CC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C19H28BrNO5/c1-13(6-5-7-14(2)20)8-10-19(3,4)11-9-16(22)21-15(18(25)26)12-17(23)24/h7-9,11,15H,5-6,10,12H2,1-4H3,(H,21,22)(H,23,24)(H,25,26)/b11-9+,13-8+,14-7+/t15-/m0/s1

Standard InChI Key:  NBJXNQDEJKHFKG-INVKCHFXSA-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: 430.34

Molecular Weight (Monoisotopic): 429.1151

AlogP: 4.03

#Rotatable Bonds: 11

Polar Surface Area: 103.70

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.83

CX Basic pKa:

CX LogP: 3.57

CX LogD: -1.43

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.34

Np Likeness Score: 1.01

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