(+/-)-(R*,R*)-Bis(1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)methanone

ID: ALA4576619

Chembl Id: CHEMBL4576619

PubChem CID: 132942890

Max Phase: Preclinical

Molecular Formula: C35H34F2N2O5

Molecular Weight: 600.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc(F)cc1)CC2

Standard InChI:  InChI=1S/C35H34F2N2O5/c1-41-29-17-23-13-15-38(33(27(23)19-31(29)43-3)21-5-9-25(36)10-6-21)35(40)39-16-14-24-18-30(42-2)32(44-4)20-28(24)34(39)22-7-11-26(37)12-8-22/h5-12,17-20,33-34H,13-16H2,1-4H3/t33-,34-/m0/s1

Standard InChI Key:  BHCFMOBCNHFBGR-HEVIKAOCSA-N

Alternative Forms

1. Parent:

   

   ALA4576619

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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: 600.66

Molecular Weight (Monoisotopic): 600.2436

AlogP: 6.71

#Rotatable Bonds: 6

Polar Surface Area: 60.47

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.28

CX LogD: 6.28

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.25

Np Likeness Score: -0.22

References

1. De Petrocellis L, Arroyo FJ, Orlando P, Schiano Moriello A, Vitale RM, Amodeo P, Sánchez A, Roncero C, Bianchini G, Martín MA, López-Alvarado P, Menéndez JC..  (2016)  Tetrahydroisoquinoline-Derived Urea and 2,5-Diketopiperazine Derivatives as Selective Antagonists of the Transient Receptor Potential Melastatin 8 (TRPM8) Channel Receptor and Antiprostate Cancer Agents.,  59  (12): [PMID:27232526] [10.1021/acs.jmedchem.5b01448]

Source

Source(1):

• Scientific Literature