ID: ALA4847598

Max Phase: Preclinical

Molecular Formula: C16H15N5O11S2

Molecular Weight: 517.45

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1nc(/C(=N/OCC(=O)O)C(=O)N[C@@H]2C(=O)N3[C@@H]2S(=O)(=O)C[C@@H]2CC(=O)O[C@@]23C(=O)O)cs1

Standard InChI:  InChI=1S/C16H15N5O11S2/c17-15-18-6(3-33-15)9(20-31-2-7(22)23)11(25)19-10-12(26)21-13(10)34(29,30)4-5-1-8(24)32-16(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+/m0/s1

Standard InChI Key:  VDPURUJYIPVCQC-OGELVBSKSA-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: 517.45

Molecular Weight (Monoisotopic): 517.0209

AlogP: -3.04

#Rotatable Bonds: 7

Polar Surface Area: 244.95

Molecular Species: ACID

HBA: 13

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.08

CX Basic pKa: 3.59

CX LogP: -3.40

CX LogD: -8.97

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.12

Np Likeness Score: -0.16

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