2-Chloro-4-((4-((2-(5-cyclopropylpyrimidin-2-yl)propan-2-yl)amino)-1-methyl-2-oxo-1,2-dihydroquinolin-6-yl)amino)nicotinonitrile

ID: ALA5081944

Chembl Id: CHEMBL5081944

PubChem CID: 135385343

Max Phase: Preclinical

Molecular Formula: C26H24ClN7O

Molecular Weight: 485.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(=O)cc(NC(C)(C)c2ncc(C3CC3)cn2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21

Standard InChI:  InChI=1S/C26H24ClN7O/c1-26(2,25-30-13-16(14-31-25)15-4-5-15)33-21-11-23(35)34(3)22-7-6-17(10-18(21)22)32-20-8-9-29-24(27)19(20)12-28/h6-11,13-15,33H,4-5H2,1-3H3,(H,29,32)

Standard InChI Key:  NSEPTCJLWMVQFB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5081944

   ---

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: 485.98

Molecular Weight (Monoisotopic): 485.1731

AlogP: 5.22

#Rotatable Bonds: 6

Polar Surface Area: 108.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.89

CX LogP: 2.93

CX LogD: 2.93

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -1.04

References

1. Lloyd MG, Huckvale R, Cheung KJ, Rodrigues MJ, Collie GW, Pierrat OA, Gatti Iou M, Carter M, Davis OA, McAndrew PC, Gunnell E, Le Bihan YV, Talbot R, Henley AT, Johnson LD, Hayes A, Bright MD, Raynaud FI, Meniconi M, Burke R, van Montfort RLM, Rossanese OW, Bellenie BR, Hoelder S..  (2021)  Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket.,  64  (23.0): [PMID:34846884] [10.1021/acs.jmedchem.1c00946]

2. Davis OA, Cheung KJ, Brennan A, Lloyd MG, Rodrigues MJ, Pierrat OA, Collie GW, Le Bihan YV, Huckvale R, Harnden AC, Varela A, Bright MD, Eve P, Hayes A, Henley AT, Carter MD, McAndrew PC, Talbot R, Burke R, van Montfort RLM, Raynaud FI, Rossanese OW, Meniconi M, Bellenie BR, Hoelder S..  (2022)  Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors.,  65  (12.0): [PMID:35657291] [10.1021/acs.jmedchem.1c02174]

Source

Source(1):

• Scientific Literature