1-(9H-carbazol-9-yl)-3-(2,8-dimethyl-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)propan-2-ol

ID: ALA5271629

Max Phase: Preclinical

Molecular Formula: C28H29N3O

Molecular Weight: 423.56

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)c1c(n2CC(O)Cn2c3ccccc3c3ccccc32)CCN(C)C1

Standard InChI:  InChI=1S/C28H29N3O/c1-19-11-12-27-23(15-19)24-18-29(2)14-13-28(24)31(27)17-20(32)16-30-25-9-5-3-7-21(25)22-8-4-6-10-26(22)30/h3-12,15,20,32H,13-14,16-18H2,1-2H3

Standard InChI Key:  CDRJKXJWDZSIRP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    1.6785    2.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0254    0.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6372   -0.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -2.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979   -3.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965   -2.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4979   -4.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 27  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 20 30  1  0
 24 31  1  0
 29 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5271629

   ---

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: 423.56

Molecular Weight (Monoisotopic): 423.2311

AlogP: 5.11

#Rotatable Bonds: 4

Polar Surface Area: 33.33

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.09

CX LogP: 4.99

CX LogD: 4.82

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -0.53

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