ID: ALA3112743

Max Phase: Preclinical

Molecular Formula: C11H18N4O6S

Molecular Weight: 334.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@@H]1CCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O

Standard InChI:  InChI=1S/C11H18N4O6S/c16-10(13-7-3-4-12-5-7)9-2-1-8-6-14(9)11(17)15(8)21-22(18,19)20/h7-9,12H,1-6H2,(H,13,16)(H,18,19,20)/t7-,8-,9+/m1/s1

Standard InChI Key:  DGAUUFHQTQVNOS-HLTSFMKQSA-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: 334.35

Molecular Weight (Monoisotopic): 334.0947

AlogP: -1.53

#Rotatable Bonds: 4

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: -2.01

CX Basic pKa: 10.40

CX LogP: -3.17

CX LogD: -3.17

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.53

Np Likeness Score: -0.48

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