ID: ALA245620

Max Phase: Preclinical

Molecular Formula: C21H34BrNO3

Molecular Weight: 428.41

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(C)C)C(=O)O

Standard InChI:  InChI=1S/C21H34BrNO3/c1-15(2)14-18(20(25)26)23-19(24)11-13-21(5,6)12-10-16(3)8-7-9-17(4)22/h9-11,13,15,18H,7-8,12,14H2,1-6H3,(H,23,24)(H,25,26)/b13-11+,16-10+,17-9+/t18-/m0/s1

Standard InChI Key:  ZIXPSQWIRBIINS-LDTKQXNKSA-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: 428.41

Molecular Weight (Monoisotopic): 427.1722

AlogP: 5.60

#Rotatable Bonds: 11

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: 4.33

CX Basic pKa:

CX LogP: 5.47

CX LogD: 2.53

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.33

Np Likeness Score: 0.92

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