ID: ALA248482

Max Phase: Preclinical

Molecular Formula: C20H32BrNO3S

Molecular Weight: 446.45

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H32BrNO3S/c1-15(7-6-8-16(2)21)9-12-20(3,4)13-10-18(23)22-17(19(24)25)11-14-26-5/h8-10,13,17H,6-7,11-12,14H2,1-5H3,(H,22,23)(H,24,25)/b13-10+,15-9+,16-8+/t17-/m0/s1

Standard InChI Key:  VXQRUTPNPKYAGK-XIEKUARKSA-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: 446.45

Molecular Weight (Monoisotopic): 445.1286

AlogP: 5.31

#Rotatable Bonds: 12

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.21

CX Basic pKa:

CX LogP: 4.87

CX LogD: 1.84

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.32

Np Likeness Score: 0.63

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