ID: ALA3112753

Max Phase: Preclinical

Molecular Formula: C13H22N4O6S

Molecular Weight: 362.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O

Standard InChI:  InChI=1S/C13H22N4O6S/c18-12(15-7-9-3-5-14-6-4-9)11-2-1-10-8-16(11)13(19)17(10)23-24(20,21)22/h9-11,14H,1-8H2,(H,15,18)(H,20,21,22)/t10-,11+/m1/s1

Standard InChI Key:  DSIOHNDCLFKUPP-MNOVXSKESA-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: 362.41

Molecular Weight (Monoisotopic): 362.1260

AlogP: -0.89

#Rotatable Bonds: 5

Polar Surface Area: 128.28

Molecular Species: ZWITTERION

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -1.93

CX Basic pKa: 10.05

CX LogP: -2.65

CX LogD: -2.65

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.54

Np Likeness Score: -0.43

References

1. Blizzard TA, Chen H, Kim S, Wu J, Bodner R, Gude C, Imbriglio J, Young K, Park YW, Ogawa A, Raghoobar S, Hairston N, Painter RE, Wisniewski D, Scapin G, Fitzgerald P, Sharma N, Lu J, Ha S, Hermes J, Hammond ML..  (2014)  Discovery of MK-7655, a β-lactamase inhibitor for combination with Primaxin®.,  24  (3): [PMID:24433862] [10.1016/j.bmcl.2013.12.101]

2.  (2013)  Œ=-lactamase inhibitors, 

Source

Source(2):

• Scientific Literature
• BindingDB Database