ID: ALA3039585

Max Phase: Preclinical

Molecular Formula: C39H50N6O13S2

Molecular Weight: 874.99

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)[C@H](C(=O)O)N2C(=O)[C@]3(C[C@@H]3OC3CCCCC3)[C@H]2S1(=O)=O.CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O

Standard InChI:  InChI=1S/C23H27N5O7S.C16H23NO6S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;1-15(2)11(12(18)19)17-13(20)16(14(17)24(15,21)22)8-10(16)23-9-6-4-3-5-7-9/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);9-11,14H,3-8H2,1-2H3,(H,18,19)/t13-,14-,15+,20-;10-,11-,14+,16+/m10/s1

Standard InChI Key:  BCGMYINYOHMPJA-FJJRIOKESA-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: 874.99

Molecular Weight (Monoisotopic): 874.2877

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:

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QED Weighted:

Np Likeness Score:

References

1. Sandanayaka VP, Prashad AS, Yang Y, Williamson RT, Lin YI, Mansour TS..  (2003)  Spirocyclopropyl beta-lactams as mechanism-based inhibitors of serine beta-lactamases. Synthesis by rhodium-catalyzed cyclopropanation of 6-diazopenicillanate sulfone.,  46  (13): [PMID:12801220] [10.1021/jm034056q]

Source

Source(1):

• Scientific Literature