5-(2-chlorophenyl)-7-nitro-2,10-dihydrobenzo[e]pyrazolo[4,3-b][1,4]diazepine

ID: ALA1258702

Chembl Id: CHEMBL1258702

PubChem CID: 136002663

Max Phase: Preclinical

Molecular Formula: C16H10ClN5O2

Molecular Weight: 339.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1Cl)=Nc1c[nH]nc1N2

Standard InChI:  InChI=1S/C16H10ClN5O2/c17-12-4-2-1-3-10(12)15-11-7-9(22(23)24)5-6-13(11)20-16-14(19-15)8-18-21-16/h1-8H,(H2,18,20,21)

Standard InChI Key:  JOBYRTMUHJKCCU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1258702

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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

Calculated Properties

Molecular Weight: 339.74

Molecular Weight (Monoisotopic): 339.0523

AlogP: 4.20

#Rotatable Bonds: 2

Polar Surface Area: 96.21

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.73

CX Basic pKa: 1.87

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.42

Np Likeness Score: -1.08

References

1. Liu JJ, Daniewski I, Ding Q, Higgins B, Ju G, Kolinsky K, Konzelmann F, Lukacs C, Pizzolato G, Rossman P, Swain A, Thakkar K, Wei CC, Miklowski D, Yang H, Yin X, Wovkulich PM..  (2010)  Pyrazolobenzodiazepines: part I. Synthesis and SAR of a potent class of kinase inhibitors.,  20  (20): [PMID:20832307] [10.1016/j.bmcl.2010.08.079]

2. Wilke KE, Fihn CA, Carlson EE..  (2018)  Screening serine/threonine and tyrosine kinase inhibitors for histidine kinase inhibition.,  26  (19): [PMID:29706527] [10.1016/j.bmc.2018.04.047]

Source

Source(1):

• Scientific Literature