ID: ALA245822

Max Phase: Preclinical

Molecular Formula: C20H30BrNO3

Molecular Weight: 412.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(Br)=C\CC/C(C)=C/CC(C)(C)/C=C/C(=O)N1CCC[C@H]1C(=O)O

Standard InChI:  InChI=1S/C20H30BrNO3/c1-15(7-5-8-16(2)21)10-12-20(3,4)13-11-18(23)22-14-6-9-17(22)19(24)25/h8,10-11,13,17H,5-7,9,12,14H2,1-4H3,(H,24,25)/b13-11+,15-10+,16-8+/t17-/m0/s1

Standard InChI Key:  PWFYYMJWMTWMAM-CFZOKOFKSA-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: 412.37

Molecular Weight (Monoisotopic): 411.1409

AlogP: 5.06

#Rotatable Bonds: 8

Polar Surface Area: 57.61

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.15

CX Basic pKa:

CX LogP: 4.49

CX LogD: 1.42

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.45

Np Likeness Score: 0.74

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