ID: ALA4866303

Max Phase: Preclinical

Molecular Formula: C16H14ClN5O9S2

Molecular Weight: 519.90

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1nc(/C(=N/OCC(=O)O)C(=O)N[C@@H]2C(=O)N3[C@@H]2SC[C@@H]2CC(=O)O[C@@]23C(=O)O)c(Cl)s1

Standard InChI:  InChI=1S/C16H14ClN5O9S2/c17-10-7(20-15(18)33-10)8(21-30-2-5(23)24)11(26)19-9-12(27)22-13(9)32-3-4-1-6(25)31-16(4,22)14(28)29/h4,9,13H,1-3H2,(H2,18,20)(H,19,26)(H,23,24)(H,28,29)/b21-8-/t4-,9+,13+,16+/m0/s1

Standard InChI Key:  ODTKLVLHXPPREX-JQKXTGDSSA-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: 519.90

Molecular Weight (Monoisotopic): 518.9921

AlogP: -1.07

#Rotatable Bonds: 7

Polar Surface Area: 210.81

Molecular Species: ACID

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.87

CX Basic pKa: 2.57

CX LogP: -0.23

CX LogD: -6.52

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.15

Np Likeness Score: 0.02

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