ID: ALA4852002

Max Phase: Preclinical

Molecular Formula: C16H15N5O10S2

Molecular Weight: 501.46

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)cs1

Standard InChI:  InChI=1S/C16H15N5O10S2/c17-15-18-6(3-32-15)9(20-30-2-7(22)23)11(25)19-10-12(26)21-13(10)33(29)4-5-1-8(24)31-16(5,21)14(27)28/h3,5,10,13H,1-2,4H2,(H2,17,18)(H,19,25)(H,22,23)(H,27,28)/b20-9-/t5-,10+,13+,16+,33+/m0/s1

Standard InChI Key:  YKKPZZWWZMJNPM-VYBLEGCUSA-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: 501.46

Molecular Weight (Monoisotopic): 501.0260

AlogP: -2.71

#Rotatable Bonds: 7

Polar Surface Area: 233.87

Molecular Species: ACID

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.12

CX Basic pKa: 3.59

CX LogP: -3.49

CX LogD: -9.08

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.10

Np Likeness Score: 0.09

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