3-(8-ethyl-2-methyl-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)-1-(10H-phenothiazin-10-yl)propan-1-one

ID: ALA5271717

Max Phase: Preclinical

Molecular Formula: C29H29N3OS

Molecular Weight: 467.64

Names and Identifiers

Canonical SMILES:  CCc1ccc2c(c1)c1c(n2CCC(=O)N2c3ccccc3Sc3ccccc32)CCN(C)C1

Standard InChI:  InChI=1S/C29H29N3OS/c1-3-20-12-13-23-21(18-20)22-19-30(2)16-14-24(22)31(23)17-15-29(33)32-25-8-4-6-10-27(25)34-28-11-7-5-9-26(28)32/h4-13,18H,3,14-17,19H2,1-2H3

Standard InChI Key:  OYEGLWXFKBBXHP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5271717

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 467.64

Molecular Weight (Monoisotopic): 467.2031

AlogP: 6.41

#Rotatable Bonds: 4

Polar Surface Area: 28.48

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.12

CX LogP: 5.81

CX LogD: 5.63

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -0.98

References

1. Dai J, Dan W, Zhang Y, Wang J..  (2018)  Recent developments on synthesis and biological activities of γ-carboline.,  157  [PMID:30103193] [10.1016/j.ejmech.2018.08.015]

Source

Source(1):

• Scientific Literature