3,9-Bis(4-methoxyphenyl)-1,4,5,8,11,13a-hexamethyl-12-methylene-3,4,5,6,6a,8,9,12,13,13a-decahydro-5,7:7,13-dimethanopyrazolo[3,4-b]pyrazolo[3',4':2,3]azepino[4,5-f]azocine

ID: ALA3105314

PubChem CID: 76321133

Max Phase: Preclinical

Molecular Formula: C36H42N6O2

Molecular Weight: 590.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1c2c(C)nn(-c3ccc(OC)cc3)c2N(C)C23CC1C1(C)c4c(C)nn(-c5ccc(OC)cc5)c4N(C)C(C)(CC12)C3

Standard InChI:  InChI=1S/C36H42N6O2/c1-21-28-18-36(40(7)32-30(21)22(2)37-41(32)24-10-14-26(43-8)15-11-24)20-34(4)19-29(36)35(28,5)31-23(3)38-42(33(31)39(34)6)25-12-16-27(44-9)17-13-25/h10-17,28-29H,1,18-20H2,2-9H3

Standard InChI Key:  CGZUXUNNEAXGJO-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3105314

   7,17-Bis(4-methoxyphenyl)-4,5,9,11,15,19-hexamethyl-13-methylidene-5,7,8,16,17,19-hexazahexacyclo[10.7.1.11,4.02,11.06,10.014,18]henicosa-6(10),8,14(18),15-tetraene

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: 590.77

Molecular Weight (Monoisotopic): 590.3369

AlogP: 6.49

#Rotatable Bonds: 4

Polar Surface Area: 60.58

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.90

CX LogP: 5.58

CX LogD: 5.58

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.27

Np Likeness Score: -0.02

References

1. Maggio B, Raffa D, Raimondi MV, Cusimano MG, Plescia F, Cascioferro S, Cancemi G, Lauricella M, Carlisi D, Daidone G..  (2014)  Synthesis and antiproliferative activity of new derivatives containing the polycyclic system 5,7:7,13-dimethanopyrazolo[3,4-b]pyrazolo[3',4':2,3]azepino[4,5-f]azocine.,  72  [PMID:24333609] [10.1016/j.ejmech.2013.11.016]

2. Maggio B, Raimondi MV, Raffa D, Plescia F, Scherrmann MC, Prosa N, Lauricella M, D'Anneo A, Daidone G..  (2016)  Synthesis and antiproliferative activity of a natural like glycoconjugate polycyclic compound.,  122  [PMID:27372287] [10.1016/j.ejmech.2016.06.027]

Source

Source(1):

• Scientific Literature