ID: ALA305791

Max Phase: Preclinical

Molecular Formula: C12H16N2O6S

Molecular Weight: 316.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CC[C@@H](N)C(=O)O)S[C@H]12

Standard InChI:  InChI=1S/C12H16N2O6S/c1-4(15)7-9(16)14-8(12(19)20)6(21-10(7)14)3-2-5(13)11(17)18/h4-5,7,10,15H,2-3,13H2,1H3,(H,17,18)(H,19,20)/t4-,5-,7+,10-/m1/s1

Standard InChI Key:  UIBCHAZFYMJBFM-XEVJOGTHSA-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: 316.33

Molecular Weight (Monoisotopic): 316.0729

AlogP: -0.61

#Rotatable Bonds: 6

Polar Surface Area: 141.16

Molecular Species: ZWITTERION

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.56

CX Basic pKa: 9.52

CX LogP: -4.01

CX LogD: -7.12

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.48

Np Likeness Score: 0.81

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