ID: ALA94455

Max Phase: Preclinical

Molecular Formula: C11H13N2NaO7S

Molecular Weight: 318.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(OCCOC(N)=O)S[C@H]12.[Na+]

Standard InChI:  InChI=1S/C11H14N2O7S.Na/c1-4(14)5-7(15)13-6(9(16)17)10(21-8(5)13)19-2-3-20-11(12)18;/h4-5,8,14H,2-3H2,1H3,(H2,12,18)(H,16,17);/q;+1/p-1/t4-,5+,8-;/m1./s1

Standard InChI Key:  USVJQYHCPDFVIZ-LAHZDFTNSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 318.31

Molecular Weight (Monoisotopic): 318.0522

AlogP: -0.74

#Rotatable Bonds: 6

Polar Surface Area: 139.39

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.65

CX Basic pKa:

CX LogP: -1.08

CX LogD: -4.40

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.43

Np Likeness Score: 0.39

References

1. Afonso A, Hon F, Fett N, Weinstein J, Ganguly AK, Naples L, Hare RS, Miller GH..  (1998)  Synthesis and antibacterial activity of 2-alkoxy penems.,  8  (19): [PMID:9873624] [10.1016/s0960-894x(98)00502-2]

Source

Source(1):

• Scientific Literature