ID: ALA398018

Max Phase: Preclinical

Molecular Formula: C20H32BrNO3

Molecular Weight: 414.38

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

Standard InChI:  InChI=1S/C20H32BrNO3/c1-14(2)18(19(24)25)22-17(23)11-13-20(5,6)12-10-15(3)8-7-9-16(4)21/h9-11,13-14,18H,7-8,12H2,1-6H3,(H,22,23)(H,24,25)/b13-11+,15-10+,16-9+/t18-/m0/s1

Standard InChI Key:  OMCDHSDCANWXMC-YKXLQLROSA-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: 414.38

Molecular Weight (Monoisotopic): 413.1566

AlogP: 5.21

#Rotatable Bonds: 10

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.29

CX Basic pKa:

CX LogP: 5.10

CX LogD: 2.13

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.38

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