5-((5-Chloro-2-((3S,5R)-3,4,5-trimethylpiperazin-1-yl)pyrimidin-4-yl)amino)-3-(3-hydroxy-3-methylbutyl)-1-methyl-1,3-dihydro-2H-benzo[d]imidazol-2-one

ID: ALA4458261

Chembl Id: CHEMBL4458261

PubChem CID: 142478626

Max Phase: Preclinical

Molecular Formula: C24H34ClN7O2

Molecular Weight: 488.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)N1C

Standard InChI:  InChI=1S/C24H34ClN7O2/c1-15-13-31(14-16(2)29(15)5)22-26-12-18(25)21(28-22)27-17-7-8-19-20(11-17)32(23(33)30(19)6)10-9-24(3,4)34/h7-8,11-12,15-16,34H,9-10,13-14H2,1-6H3,(H,26,27,28)/t15-,16+

Standard InChI Key:  PBAFOBIJSSTSFA-IYBDPMFKSA-N

Alternative Forms

1. Parent:

   

   ALA4458261

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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: 488.04

Molecular Weight (Monoisotopic): 487.2463

AlogP: 3.22

#Rotatable Bonds: 6

Polar Surface Area: 91.45

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.72

CX LogP: 3.48

CX LogD: 2.99

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.55

Np Likeness Score: -1.01

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]

Source

Source(1):

• Scientific Literature