ID: ALA304748

Max Phase: Preclinical

Molecular Formula: C10H14N2O4S

Molecular Weight: 258.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](N)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1

Standard InChI:  InChI=1S/C10H14N2O4S/c1-3(11)7-6(10(15)16)12-8(14)5(4(2)13)9(12)17-7/h3-5,9,13H,11H2,1-2H3,(H,15,16)/t3-,4+,5-,9+/m0/s1

Standard InChI Key:  FGNWGTHEWZWVES-PGRQXVTRSA-N

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: 258.30

Molecular Weight (Monoisotopic): 258.0674

AlogP: -0.46

#Rotatable Bonds: 3

Polar Surface Area: 103.86

Molecular Species: ZWITTERION

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.75

CX Basic pKa: 8.89

CX LogP: -3.82

CX LogD: -3.83

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.59

Np Likeness Score: 0.44

References

1. Afonso A, Hon F, Weinstein J, Gentles M, Shapiro E, Ganguly A, Naples L, Hare R, Miller G.  (1993)  Penems containing amino acid derived substituents at C-2,  3  (11): [10.1016/S0960-894X(01)80921-5]

Source

Source(1):

• Scientific Literature