ID: ALA317678

Max Phase: Preclinical

Molecular Formula: C12H16NNaO5S

Molecular Weight: 287.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCOC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1.[Na+]

Standard InChI:  InChI=1S/C12H17NO5S.Na/c1-3-4-5-18-12-8(11(16)17)13-9(15)7(6(2)14)10(13)19-12;/h6-7,10,14H,3-5H2,1-2H3,(H,16,17);/q;+1/p-1/t6-,7+,10-;/m1./s1

Standard InChI Key:  SZTKZBXMHPVBGZ-OFVIFIGMSA-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: 287.34

Molecular Weight (Monoisotopic): 287.0827

AlogP: 0.97

#Rotatable Bonds: 6

Polar Surface Area: 87.07

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.97

CX Basic pKa:

CX LogP: 0.83

CX LogD: -2.35

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.56

Np Likeness Score: 0.37

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