trans-(Z)-3-(4-Aminothiazol-4-yl)-2-[[[[(2,4-dihydroxybenzylidene)hydrazide]benzyloxyl]imino]acetamido]-4-methyl-2-oxoazetidine-1-sulfonic acid triethyl ammonium salt

ID: ALA3763238

Chembl Id: CHEMBL3763238

PubChem CID: 137189945

Max Phase: Preclinical

Molecular Formula: C30H38N8O9S2

Molecular Weight: 617.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CC.C[C@H]1[C@H](NC(=O)/C(=N\OCc2ccc(C(=O)N/N=C/c3ccc(O)cc3O)cc2)c2csc(N)n2)C(=O)N1S(=O)(=O)O

Standard InChI:  InChI=1S/C24H23N7O9S2.C6H15N/c1-12-19(23(36)31(12)42(37,38)39)28-22(35)20(17-11-41-24(25)27-17)30-40-10-13-2-4-14(5-3-13)21(34)29-26-9-15-6-7-16(32)8-18(15)33;1-4-7(5-2)6-3/h2-9,11-12,19,32-33H,10H2,1H3,(H2,25,27)(H,28,35)(H,29,34)(H,37,38,39);4-6H2,1-3H3/b26-9+,30-20-;/t12-,19-;/m0./s1

Standard InChI Key:  VFTYHZMQEYSGGY-MTINXCSASA-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

Calculated Properties

Molecular Weight: 617.62

Molecular Weight (Monoisotopic): 617.0999

AlogP: 0.34

#Rotatable Bonds: 10

Polar Surface Area: 246.20

Molecular Species: ACID

HBA: 13

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -2.16

CX Basic pKa: 3.28

CX LogP: -1.43

CX LogD: -1.15

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.08

Np Likeness Score: -0.63

References

1. Fu HG, Hu XX, Li CR, Li YH, Wang YX, Jiang JD, Bi CW, Tang S, You XF, Song DQ..  (2016)  Design, synthesis and biological evaluation of monobactams as antibacterial agents against gram-negative bacteria.,  110  [PMID:26827160] [10.1016/j.ejmech.2016.01.024]

Source

Source(1):

• Scientific Literature