1-Adamantan-1-yl-3-[8-(7-methoxy-1,2,3,4-tetrahydro-acridin-9-ylamino)-octyl]-thiourea

ID: ALA4566976

PubChem CID: 155543947

Max Phase: Preclinical

Molecular Formula: C33H48N4OS

Molecular Weight: 548.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2nc3c(c(NCCCCCCCCNC(=S)NC45CC6CC(CC(C6)C4)C5)c2c1)CCCC3

Standard InChI:  InChI=1S/C33H48N4OS/c1-38-26-12-13-30-28(19-26)31(27-10-6-7-11-29(27)36-30)34-14-8-4-2-3-5-9-15-35-32(39)37-33-20-23-16-24(21-33)18-25(17-23)22-33/h12-13,19,23-25H,2-11,14-18,20-22H2,1H3,(H,34,36)(H2,35,37,39)

Standard InChI Key:  XKQZQFKGCCBLCH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4566976

   ---

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: 548.84

Molecular Weight (Monoisotopic): 548.3549

AlogP: 7.31

#Rotatable Bonds: 12

Polar Surface Area: 58.21

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.92

CX LogP: 7.02

CX LogD: 5.67

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: -0.83

References

1. Rodríguez-Soacha DA, Scheiner M, Decker M..  (2019)  Multi-target-directed-ligands acting as enzyme inhibitors and receptor ligands.,  180  [PMID:31401465] [10.1016/j.ejmech.2019.07.040]

Source

Source(1):

• Scientific Literature