ID: ALA4456197

Max Phase: Preclinical

Molecular Formula: C29H21ClN6O3

Molecular Weight: 536.98

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)cc1)c1cccn2ncnc12

Standard InChI:  InChI=1S/C29H21ClN6O3/c30-20-10-11-22-24(14-20)34-28(38)25(15-21-4-1-2-12-31-21)35(29(22)39)16-18-6-8-19(9-7-18)26(37)23-5-3-13-36-27(23)32-17-33-36/h1-14,17,25H,15-16H2,(H,34,38)/t25-/m1/s1

Standard InChI Key:  IRKYZWPEKOVHIE-RUZDIDTESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 536.98

Molecular Weight (Monoisotopic): 536.1364

AlogP: 4.21

#Rotatable Bonds: 6

Polar Surface Area: 109.56

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.25

CX Basic pKa: 4.52

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.33

Np Likeness Score: -1.26

References

1. Letourneau JJ, Stroke IL, Hilbert DW, Cole AG, Sturzenbecker LJ, Marinelli BA, Quintero JG, Sabalski J, Li Y, Ma L, Pechik I, Stein PD, Webb ML..  (2018)  Synthesis and SAR studies of novel benzodiazepinedione-based inhibitors of Clostridium difficile (C. difficile) toxin B (TcdB).,  28  (23-24): [PMID:30392779] [10.1016/j.bmcl.2018.10.047]

Source

Source(1):

• Scientific Literature