9-(3-(4-(4-Methoxyphenyl)piperazin-1-yl)propyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

ID: ALA4483731

PubChem CID: 147470137

Max Phase: Preclinical

Molecular Formula: C25H32N4O

Molecular Weight: 404.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(N2CCN(CCCn3c4c(c5ccccc53)CCNC4)CC2)cc1

Standard InChI:  InChI=1S/C25H32N4O/c1-30-21-9-7-20(8-10-21)28-17-15-27(16-18-28)13-4-14-29-24-6-3-2-5-22(24)23-11-12-26-19-25(23)29/h2-3,5-10,26H,4,11-19H2,1H3

Standard InChI Key:  FBPIXYOACKDHEF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   30.7527  -21.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5472  -21.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.3210  -16.4978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   36.0272  -16.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7345  -16.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4424  -16.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4442  -15.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7322  -14.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0272  -15.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1520  -14.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.8596  -15.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 23  1  0
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 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4483731

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 404.56

Molecular Weight (Monoisotopic): 404.2576

AlogP: 3.51

#Rotatable Bonds: 6

Polar Surface Area: 32.67

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.13

CX LogP: 3.47

CX LogD: 0.79

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.68

Np Likeness Score: -0.97

References

1. Tu J, Li Z, Jiang Y, Ji C, Han G, Wang Y, Liu N, Sheng C..  (2019)  Discovery of Carboline Derivatives as Potent Antifungal Agents for the Treatment of Cryptococcal Meningitis.,  62  (5): [PMID:30753074] [10.1021/acs.jmedchem.8b01598]

Source

Source(1):

• Scientific Literature