ID: ALA318816

Max Phase: Preclinical

Molecular Formula: C10H13N2NaO5S

Molecular Weight: 274.30

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C10H14N2O5S.Na/c1-4(13)5-7(14)12-6(9(15)16)10(17-3-2-11)18-8(5)12;/h4-5,8,13H,2-3,11H2,1H3,(H,15,16);/q;+1/p-1/t4-,5+,8-;/m1./s1

Standard InChI Key:  CANWHWFLOOOFCD-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: 274.30

Molecular Weight (Monoisotopic): 274.0623

AlogP: -0.87

#Rotatable Bonds: 5

Polar Surface Area: 113.09

Molecular Species: ZWITTERION

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.55

CX Basic pKa: 9.43

CX LogP: -3.56

CX LogD: -3.56

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.56

Np Likeness Score: 0.63

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