ID: ALA285269

Max Phase: Preclinical

Molecular Formula: C24H30N4O9S2

Molecular Weight: 582.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O

Standard InChI:  InChI=1S/C16H19N3O4S.C8H11NO5S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);5-6H,3H2,1-2H3,(H,11,12)/t9?,10-,11+,14-;5-,6+/m11/s1

Standard InChI Key:  XBKAJGGBQLRIFJ-BFACVVHQSA-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: 582.66

Molecular Weight (Monoisotopic): 582.1454

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Micetich RG, Maiti SN, Spevak P, Hall TW, Yamabe S, Ishida N, Tanaka M, Yamazaki T, Nakai A, Ogawa K..  (1987)  Synthesis and beta-lactamase inhibitory properties of 2 beta-[(1,2,3-triazol-1-yl)methyl]-2 alpha-methylpenam-3 alpha-carboxylic acid 1,1-dioxide and related triazolyl derivatives.,  30  (8): [PMID:3039137] [10.1021/jm00391a032]

2. Altamura M, Giannotti D, Perrotta E, Sbraci P, Pestellini V, Arcamone FM, Satta G.  (1993)  Synthesis of new penem dithiocarbamates,  3  (11): [10.1016/S0960-894X(01)80918-5]

3. Altamura M, Perrotta E, Sbraci P, Pestellini V, Arcamone F, Cascio G, Satta G, Morandotti G, Sperrung R.  (1995)  Synthesis and antibacterial activity of men 10700, a new penem antibiotic,  5  (6): [10.1016/0960-894X(95)00072-2]

Source

Source(1):

• Scientific Literature