3-(pyridin-3-yl)-1-(1-p-tolyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2(9H)-yl)propan-1-one

ID: ALA603838

PubChem CID: 11710970

Max Phase: Preclinical

Molecular Formula: C26H25N3O

Molecular Weight: 395.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CCc2cccnc2)cc1

Standard InChI:  InChI=1S/C26H25N3O/c1-18-8-11-20(12-9-18)26-25-22(21-6-2-3-7-23(21)28-25)14-16-29(26)24(30)13-10-19-5-4-15-27-17-19/h2-9,11-12,15,17,26,28H,10,13-14,16H2,1H3

Standard InChI Key:  SFEJXBLYYGGGJF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -0.4174   -1.3740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645   -3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640   -4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907   -4.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164   -4.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847   -3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -4.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA603838

   1-[1-(4-Methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-3-ylpropan-1-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 395.51

Molecular Weight (Monoisotopic): 395.1998

AlogP: 4.98

#Rotatable Bonds: 4

Polar Surface Area: 48.99

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.93

CX LogP: 4.56

CX LogD: 4.56

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -0.71

References

1. Miller JF, Turner EM, Sherrill RG, Gudmundsson K, Spaltenstein A, Sethna P, Brown KW, Harvey R, Romines KR, Golden P..  (2010)  Substituted tetrahydro-beta-carbolines as potential agents for the treatment of human papillomavirus infection.,  20  (1): [PMID:19914830] [10.1016/j.bmcl.2009.10.123]

Source

Source(1):

• Scientific Literature