ID: ALA245421

Max Phase: Preclinical

Molecular Formula: C20H30BrNO5

Molecular Weight: 444.37

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

Standard InChI:  InChI=1S/C20H30BrNO5/c1-14(6-5-7-15(2)21)10-12-20(3,4)13-11-17(23)22-16(19(26)27)8-9-18(24)25/h7,10-11,13,16H,5-6,8-9,12H2,1-4H3,(H,22,23)(H,24,25)(H,26,27)/b13-11+,14-10+,15-7+/t16-/m0/s1

Standard InChI Key:  NGBRGQKQUDYHMS-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: 444.37

Molecular Weight (Monoisotopic): 443.1307

AlogP: 4.42

#Rotatable Bonds: 12

Polar Surface Area: 103.70

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.57

CX Basic pKa:

CX LogP: 3.86

CX LogD: -2.53

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.31

Np Likeness Score: 1.05

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