ID: ALA393170

Max Phase: Preclinical

Molecular Formula: C20H31BrN2O4

Molecular Weight: 443.38

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](CCC(N)=O)C(=O)O

Standard InChI:  InChI=1S/C20H31BrN2O4/c1-14(6-5-7-15(2)21)10-12-20(3,4)13-11-18(25)23-16(19(26)27)8-9-17(22)24/h7,10-11,13,16H,5-6,8-9,12H2,1-4H3,(H2,22,24)(H,23,25)(H,26,27)/b13-11+,14-10+,15-7+/t16-/m0/s1

Standard InChI Key:  BGFUKOMGYUQAFJ-HNUWJMHESA-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: 443.38

Molecular Weight (Monoisotopic): 442.1467

AlogP: 3.82

#Rotatable Bonds: 12

Polar Surface Area: 109.49

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.04

CX Basic pKa:

CX LogP: 3.05

CX LogD: -0.08

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.31

Np Likeness Score: 0.89

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