ID: ALA245821

Max Phase: Preclinical

Molecular Formula: C21H34BrNO3

Molecular Weight: 428.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[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/C21H34BrNO3/c1-7-16(3)19(20(25)26)23-18(24)12-14-21(5,6)13-11-15(2)9-8-10-17(4)22/h10-12,14,16,19H,7-9,13H2,1-6H3,(H,23,24)(H,25,26)/b14-12+,15-11+,17-10+/t16-,19-/m0/s1

Standard InChI Key:  YVFYDGHPLPBZMD-GYJTVFMYSA-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: 5.55

CX LogD: 2.60

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.33

Np Likeness Score: 0.88

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