ID: ALA1255950

Max Phase: Preclinical

Molecular Formula: C30H31BF2N5NaO6S

Molecular Weight: 639.49

Molecule Type: Small molecule

Representations

Synonyms (1): Bocillin FL
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cc1cc(C)n2c1C=C1C=CC(CCC(=O)Nc3ccc(OCC(=O)N[C@@H]4C(=O)N5[C@@H]4SC(C)(C)[C@@H]5C(=O)[O-])cc3)=[N+]1[B-]2(F)F.[Na+]

Standard InChI:  InChI=1S/C30H32BF2N5O6S.Na/c1-16-13-17(2)37-22(16)14-20-8-7-19(38(20)31(37,32)33)9-12-23(39)34-18-5-10-21(11-6-18)44-15-24(40)35-25-27(41)36-26(29(42)43)30(3,4)45-28(25)36;/h5-8,10-11,13-14,25-26,28H,9,12,15H2,1-4H3,(H,34,39)(H,35,40)(H,42,43);/q;+1/p-1/t25-,26+,28-;/m1./s1

Standard InChI Key:  YDFIBVMTWUHKCC-XBWPFFOSSA-M

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: 639.49

Molecular Weight (Monoisotopic): 639.2134

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. Izdebski R, Rutschmann J, Fiett J, Sadowy E, Gniadkowski M, Hryniewicz W, Hakenbeck R..  (2008)  Highly variable penicillin resistance determinants PBP 2x, PBP 2b, and PBP 1a in isolates of two Streptococcus pneumoniae clonal groups, Poland 23F-16 and Poland 6B-20.,  52  (3): [PMID:18160523] [10.1128/aac.01082-07]

Source

Source(1):

• Scientific Literature