ID: ALA69740

Max Phase: Preclinical

Molecular Formula: C11H14N2O6S2

Molecular Weight: 334.38

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C11H14N2O6S2/c1-3(14)5-7(15)13-6(10(18)19)11(21-8(5)13)20-2-4(12)9(16)17/h3-5,8,14H,2,12H2,1H3,(H,16,17)(H,18,19)/t3-,4+,5+,8-/m1/s1

Standard InChI Key:  KQZRFRIKMGMUCB-ORKRIWSOSA-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: 334.38

Molecular Weight (Monoisotopic): 334.0293

AlogP: -0.70

#Rotatable Bonds: 6

Polar Surface Area: 141.16

Molecular Species: ZWITTERION

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.45

CX Basic pKa: 9.06

CX LogP: -3.40

CX LogD: -6.59

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.46

Np Likeness Score: 0.52

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