ID: ALA415335

Max Phase: Preclinical

Molecular Formula: C19H29BrN2O4

Molecular Weight: 429.36

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(N)=O)C(=O)O

Standard InChI:  InChI=1S/C19H29BrN2O4/c1-13(6-5-7-14(2)20)8-10-19(3,4)11-9-17(24)22-15(18(25)26)12-16(21)23/h7-9,11,15H,5-6,10,12H2,1-4H3,(H2,21,23)(H,22,24)(H,25,26)/b11-9+,13-8+,14-7+/t15-/m0/s1

Standard InChI Key:  WFBKWHQOULOXIK-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: 429.36

Molecular Weight (Monoisotopic): 428.1311

AlogP: 3.43

#Rotatable Bonds: 11

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: 3.97

CX Basic pKa:

CX LogP: 2.77

CX LogD: -0.41

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.35

Np Likeness Score: 0.95

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