ID: ALA4849265

Max Phase: Preclinical

Molecular Formula: C15H14N6O10S2

Molecular Weight: 502.44

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1nc(/C(=N/OCC(=O)O)C(=O)N[C@@H]2C(=O)N3[C@@H]2[S@@+]([O-])C[C@@H]2CC(=O)O[C@@]23C(=O)O)ns1

Standard InChI:  InChI=1S/C15H14N6O10S2/c16-14-18-9(20-32-14)7(19-30-2-5(22)23)10(25)17-8-11(26)21-12(8)33(29)3-4-1-6(24)31-15(4,21)13(27)28/h4,8,12H,1-3H2,(H,17,25)(H,22,23)(H,27,28)(H2,16,18,20)/b19-7-/t4-,8+,12+,15+,33-/m0/s1

Standard InChI Key:  KWRDULPOBLZFNN-IRCGDWLSSA-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: 502.44

Molecular Weight (Monoisotopic): 502.0213

AlogP: -3.31

#Rotatable Bonds: 7

Polar Surface Area: 246.76

Molecular Species: ACID

HBA: 13

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.11

CX Basic pKa: 0.07

CX LogP: -1.94

CX LogD: -9.06

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.09

Np Likeness Score: 0.07

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