ID: ALA4875678

Max Phase: Preclinical

Molecular Formula: C18H19N5O9S2

Molecular Weight: 513.51

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C18H19N5O9S2/c1-17(2,14(27)28)32-22-9(7-5-34-16(19)20-7)11(25)21-10-12(26)23-13(10)33-4-6-3-8(24)31-18(6,23)15(29)30/h5-6,10,13H,3-4H2,1-2H3,(H2,19,20)(H,21,25)(H,27,28)(H,29,30)/b22-9-/t6-,10+,13+,18+/m0/s1

Standard InChI Key:  DLGMVQXWJRCHMV-BFAIENCSSA-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: 513.51

Molecular Weight (Monoisotopic): 513.0624

AlogP: -0.95

#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: 2.26

CX Basic pKa: 3.92

CX LogP: -0.75

CX LogD: -6.25

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.15

Np Likeness Score: 0.45

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