(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[2-(1-benzyl-4-piperidyl)ethyl]-3,6,17-triazatetracyclo[8.7.0.0(3,8).0(11,16)]heptadeca-1(10),11,13,15-tetraene-4,7-dione

ID: ALA4435044

Chembl Id: CHEMBL4435044

PubChem CID: 148279038

Max Phase: Preclinical

Molecular Formula: C35H36N4O4

Molecular Weight: 576.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1CCC1CCN(Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C35H36N4O4/c40-32-21-38(17-14-23-12-15-37(16-13-23)20-24-6-2-1-3-7-24)35(41)29-19-27-26-8-4-5-9-28(26)36-33(27)34(39(29)32)25-10-11-30-31(18-25)43-22-42-30/h1-11,18,23,29,34,36H,12-17,19-22H2/t29-,34-/m1/s1

Standard InChI Key:  KVANOXIAOYTXBY-ANHUGMMASA-N

Alternative Forms

1. Parent:

   

   ALA4435044

   ---

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: 576.70

Molecular Weight (Monoisotopic): 576.2737

AlogP: 4.88

#Rotatable Bonds: 6

Polar Surface Area: 78.11

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.28

CX LogP: 4.22

CX LogD: 2.34

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.35

Np Likeness Score: -0.54

References

1. Zhang P, Xu S, Zhu Z, Xu J..  (2019)  Multi-target design strategies for the improved treatment of Alzheimer's disease.,  176  [PMID:31103902] [10.1016/j.ejmech.2019.05.020]

2. Nadur NF, de Azevedo LL, Caruso L, Graebin CS, Lacerda RB, Kümmerle AE..  (2021)  The long and winding road of designing phosphodiesterase inhibitors for the treatment of heart failure.,  212  [PMID:33412421] [10.1016/j.ejmech.2020.113123]

Source

Source(1):

• Scientific Literature