(R)-4-(4-(1H-pyrrolo[3,2-b]pyridine-3-carbonyl)benzyl)-8-chloro-3-(pyridin-2-ylmethyl)-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione

ID: ALA4452983

PubChem CID: 132218314

Max Phase: Preclinical

Molecular Formula: C30H22ClN5O3

Molecular Weight: 535.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)cc1)c1c[nH]c2cccnc12

Standard InChI:  InChI=1S/C30H22ClN5O3/c31-20-10-11-22-25(14-20)35-29(38)26(15-21-4-1-2-12-32-21)36(30(22)39)17-18-6-8-19(9-7-18)28(37)23-16-34-24-5-3-13-33-27(23)24/h1-14,16,26,34H,15,17H2,(H,35,38)/t26-/m1/s1

Standard InChI Key:  AOGRUGIWISIXLO-AREMUKBSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4452983

   ---

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

Calculated Properties

Molecular Weight: 535.99

Molecular Weight (Monoisotopic): 535.1411

AlogP: 5.05

#Rotatable Bonds: 6

Polar Surface Area: 108.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.57

CX Basic pKa: 4.59

CX LogP: 4.95

CX LogD: 4.95

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.30

Np Likeness Score: -0.91

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