2-Chloro-4-((1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)amino)nicotinonitrile

ID: ALA4542555

Chembl Id: CHEMBL4542555

PubChem CID: 146020594

Max Phase: Preclinical

Molecular Formula: C15H12ClN5O

Molecular Weight: 313.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(=O)n(C)c2cc(Nc3ccnc(Cl)c3C#N)ccc21

Standard InChI:  InChI=1S/C15H12ClN5O/c1-20-12-4-3-9(7-13(12)21(2)15(20)22)19-11-5-6-18-14(16)10(11)8-17/h3-7H,1-2H3,(H,18,19)

Standard InChI Key:  OTSZAULBNXSOMT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4542555

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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: 313.75

Molecular Weight (Monoisotopic): 313.0730

AlogP: 2.54

#Rotatable Bonds: 2

Polar Surface Area: 75.64

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.78

CX LogP: 2.14

CX LogD: 2.14

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: -1.69

References

1. Bellenie BR, Cheung KJ, Varela A, Pierrat OA, Collie GW, Box GM, Bright MD, Gowan S, Hayes A, Rodrigues MJ, Shetty KN, Carter M, Davis OA, Henley AT, Innocenti P, Johnson LD, Liu M, de Klerk S, Le Bihan YV, Lloyd MG, McAndrew PC, Shehu E, Talbot R, Woodward HL, Burke R, Kirkin V, van Montfort RLM, Raynaud FI, Rossanese OW, Hoelder S..  (2020)  Achieving In Vivo Target Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders.,  63  (8): [PMID:32275432] [10.1021/acs.jmedchem.9b02076]

2. Ai Y, Hwang L, MacKerell AD, Melnick A, Xue F..  (2021)  Progress toward B-Cell Lymphoma 6 BTB Domain Inhibitors for the Treatment of Diffuse Large B-Cell Lymphoma and Beyond.,  64  (8.0): [PMID:33844535] [10.1021/acs.jmedchem.0c01686]

Source

Source(1):

• Scientific Literature