2-((13S,15,26Z,7E)-23-Chloro-41-((3,3-difluorocyclobutyl)methyl)-42-oxo-41,42,43,44tetrahydro-5,10-dioxa-3-aza-4(6,8)-quinolina-2(5,7)-pyrazolo[1,5-a]pyrimidina-1(1,3)-pyrrolidinacyclodecaphan-7-en-15-yl)acetic acid

ID: ALA4102754

Chembl Id: CHEMBL4102754

PubChem CID: 137657955

Max Phase: Preclinical

Molecular Formula: C30H31ClF2N6O5

Molecular Weight: 629.06

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)C[C@@H]1C[C@H]2CN1c1cc(n3ncc(Cl)c3n1)Nc1cc3c(c(c1)OC/C=C/CO2)N(CC1CC(F)(F)C1)C(=O)CC3

Standard InChI:  InChI=1S/C30H31ClF2N6O5/c31-22-14-34-39-25-11-24(36-29(22)39)37-16-21(9-20(37)10-27(41)42)43-5-1-2-6-44-23-8-19(35-25)7-18-3-4-26(40)38(28(18)23)15-17-12-30(32,33)13-17/h1-2,7-8,11,14,17,20-21,35H,3-6,9-10,12-13,15-16H2,(H,41,42)/b2-1+/t20-,21-/m0/s1

Standard InChI Key:  IYJZPSSUGKQBIM-AJLPNKGSSA-N

Alternative Forms

1. Parent:

   

   ALA4102754

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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: 629.06

Molecular Weight (Monoisotopic): 628.2013

AlogP: 4.84

#Rotatable Bonds: 4

Polar Surface Area: 121.53

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.82

CX Basic pKa: 1.63

CX LogP: 3.48

CX LogD: 0.23

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.39

Np Likeness Score: -0.22

References

1. McCoull W, Abrams RD, Anderson E, Blades K, Barton P, Box M, Burgess J, Byth K, Cao Q, Chuaqui C, Carbajo RJ, Cheung T, Code E, Ferguson AD, Fillery S, Fuller NO, Gangl E, Gao N, Grist M, Hargreaves D, Howard MR, Hu J, Kemmitt PD, Nelson JE, O'Connell N, Prince DB, Raubo P, Rawlins PB, Robb GR, Shi J, Waring MJ, Whittaker D, Wylot M, Zhu X..  (2017)  Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.,  60  (10): [PMID:28485934] [10.1021/acs.jmedchem.7b00359]

Source

Source(1):

• Scientific Literature