ID: ALA328275

Max Phase: Preclinical

Molecular Formula: C9H10NNaO5S

Molecular Weight: 245.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1.[Na+]

Standard InChI:  InChI=1S/C9H11NO5S.Na/c1-3(11)4-6(12)10-5(8(13)14)9(15-2)16-7(4)10;/h3-4,7,11H,1-2H3,(H,13,14);/q;+1/p-1/t3-,4+,7-;/m1./s1

Standard InChI Key:  GOATXEXGZIVJNV-HYZZIRFISA-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: 245.26

Molecular Weight (Monoisotopic): 245.0358

AlogP: -0.20

#Rotatable Bonds: 3

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: 3.72

CX Basic pKa:

CX LogP: -0.50

CX LogD: -3.79

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.67

Np Likeness Score: 0.62

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