3-(8-methyl-5H-pyrido[4,3-b]indol-5-yl)-1-(10H-phenothiazin-10-yl)propan-1-one

ID: ALA4855045

PubChem CID: 164616318

Max Phase: Preclinical

Molecular Formula: C27H21N3OS

Molecular Weight: 435.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)c1cnccc1n2CCC(=O)N1c2ccccc2Sc2ccccc21

Standard InChI:  InChI=1S/C27H21N3OS/c1-18-10-11-21-19(16-18)20-17-28-14-12-22(20)29(21)15-13-27(31)30-23-6-2-4-8-25(23)32-26-9-5-3-7-24(26)30/h2-12,14,16-17H,13,15H2,1H3

Standard InChI Key:  OHLLCAOZLCURLY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 23 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4855045

   ---

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: 435.55

Molecular Weight (Monoisotopic): 435.1405

AlogP: 6.72

#Rotatable Bonds: 3

Polar Surface Area: 38.13

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.57

CX LogP: 5.50

CX LogD: 4.70

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.32

Np Likeness Score: -1.12

References

1. Schwarthoff S, Tischer N, Sager H, Schätz B, Rohrbach MM, Raztsou I, Robaa D, Gaube F, Arndt HD, Winckler T..  (2021)  Evaluation of γ-carboline-phenothiazine conjugates as simultaneous NMDA receptor blockers and cholinesterase inhibitors.,  46  [PMID:34391122] [10.1016/j.bmc.2021.116355]

Source

Source(1):

• Scientific Literature