ID: ALA4871662

Max Phase: Preclinical

Molecular Formula: C16H17N5O8S2

Molecular Weight: 471.47

Molecule Type: Unknown

Representations

Canonical SMILES:  CCO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1[S@@+]([O-])C[C@@H]1CC(=O)O[C@@]12C(=O)O)c1csc(N)n1

Standard InChI:  InChI=1S/C16H17N5O8S2/c1-2-28-20-9(7-4-30-15(17)18-7)11(23)19-10-12(24)21-13(10)31(27)5-6-3-8(22)29-16(6,21)14(25)26/h4,6,10,13H,2-3,5H2,1H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t6-,10+,13+,16+,31-/m0/s1

Standard InChI Key:  KEYVOENCZUPOKD-OTDXEMGKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 471.47

Molecular Weight (Monoisotopic): 471.0519

AlogP: -1.77

#Rotatable Bonds: 6

Polar Surface Area: 196.57

Molecular Species: ACID

HBA: 11

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.00

CX Basic pKa: 3.46

CX LogP: -2.55

CX LogD: -4.77

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.14

Np Likeness Score: 0.13

References

1. Sato J, Kusano H, Aoki T, Shibuya S, Yokoo K, Komano K, Oguma T, Matsumoto S, Sato T, Yasuo K, Yamawaki K..  (2021)  A novel tricyclic β-lactam exhibiting potent antibacterial activities against carbapenem-resistant Enterobacterales: Synthesis and structure-activity-relationships.,  46  [PMID:34450571] [10.1016/j.bmc.2021.116343]

Source

Source(1):

• Scientific Literature