3-(2,8-dimethyl-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)-N-methyl-N-(7-methyl-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl)propanamide

ID: ALA5277145

Max Phase: Preclinical

Molecular Formula: C26H28F3N5O

Molecular Weight: 483.54

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)c1c(n2CCC(=O)N(C)c2c(C(F)(F)F)nc3cc(C)ccn23)CCN(C)C1

Standard InChI:  InChI=1S/C26H28F3N5O/c1-16-5-6-20-18(13-16)19-15-31(3)10-8-21(19)33(20)12-9-23(35)32(4)25-24(26(27,28)29)30-22-14-17(2)7-11-34(22)25/h5-7,11,13-14H,8-10,12,15H2,1-4H3

Standard InChI Key:  GXDYTQBWGHNUMT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5277145

   ---

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: 483.54

Molecular Weight (Monoisotopic): 483.2246

AlogP: 4.97

#Rotatable Bonds: 4

Polar Surface Area: 45.78

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.13

CX LogP: 4.15

CX LogD: 3.96

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -1.37

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