benzyl 1-p-tolyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2(9H)-carboxylate

ID: ALA595503

PubChem CID: 46227679

Max Phase: Preclinical

Molecular Formula: C26H24N2O2

Molecular Weight: 396.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)OCc2ccccc2)cc1

Standard InChI:  InChI=1S/C26H24N2O2/c1-18-11-13-20(14-12-18)25-24-22(21-9-5-6-10-23(21)27-24)15-16-28(25)26(29)30-17-19-7-3-2-4-8-19/h2-14,25,27H,15-17H2,1H3

Standard InChI Key:  NBTPZQDEPHHPRO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -1.3125   -6.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8201   -9.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171   -9.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA595503

   Benzyl 1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

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: 396.49

Molecular Weight (Monoisotopic): 396.1838

AlogP: 5.76

#Rotatable Bonds: 3

Polar Surface Area: 45.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.84

CX LogD: 5.84

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -0.48

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