ID: ALA94614

Max Phase: Preclinical

Molecular Formula: C10H12NNaO5S

Molecular Weight: 259.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1.[Na+]

Standard InChI:  InChI=1S/C10H13NO5S.Na/c1-3-16-10-6(9(14)15)11-7(13)5(4(2)12)8(11)17-10;/h4-5,8,12H,3H2,1-2H3,(H,14,15);/q;+1/p-1/t4-,5+,8-;/m1./s1

Standard InChI Key:  YQCOBSLIYRETMG-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: 259.28

Molecular Weight (Monoisotopic): 259.0514

AlogP: 0.19

#Rotatable Bonds: 4

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: 3.81

CX Basic pKa:

CX LogP: -0.14

CX LogD: -3.40

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.70

Np Likeness Score: 0.34

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