(S)-2-chloro-4-(2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-1,2,3,4,6,7-hexahydro-[1,4]oxazepino[2,3-c]quinolin-10-ylamino)nicotinonitrile

ID: ALA5184251

Chembl Id: CHEMBL5184251

PubChem CID: 146172127

Max Phase: Preclinical

Molecular Formula: C22H18ClF2N5O2

Molecular Weight: 457.87

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc31)N[C@@H](C1CC1)C(F)(F)CO2

Standard InChI:  InChI=1S/C22H18ClF2N5O2/c1-30-16-5-4-12(28-15-6-7-27-20(23)14(15)9-26)8-13(16)17-18(21(30)31)32-10-22(24,25)19(29-17)11-2-3-11/h4-8,11,19,29H,2-3,10H2,1H3,(H,27,28)/t19-/m0/s1

Standard InChI Key:  NDXNRYJTYFEIAB-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA5184251

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 457.87

Molecular Weight (Monoisotopic): 457.1117

AlogP: 4.42

#Rotatable Bonds: 3

Polar Surface Area: 91.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.79

CX LogP: 2.64

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: -0.54

References

1. 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