N-((9H-pyrido[3,4-b]indol-1-yl)methyl)-2-(2-(2-((9H-pyrido[3,4-b]indol-3-yl)methylamino)ethoxy)ethoxy)ethanamine

ID: ALA4284650

PubChem CID: 145992818

Max Phase: Preclinical

Molecular Formula: C30H32N6O2

Molecular Weight: 508.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2c(c1)[nH]c1cnc(CNCCOCCOCCNCc3nccc4c3[nH]c3ccccc34)cc12

Standard InChI:  InChI=1S/C30H32N6O2/c1-4-8-27-22(5-1)24-9-10-33-29(30(24)36-27)19-32-12-14-38-16-15-37-13-11-31-18-21-17-25-23-6-2-3-7-26(23)35-28(25)20-34-21/h1-10,17,20,31-32,35-36H,11-16,18-19H2

Standard InChI Key:  AKYWVVRNUPTMBE-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4284650

   ---

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: 508.63

Molecular Weight (Monoisotopic): 508.2587

AlogP: 4.66

#Rotatable Bonds: 13

Polar Surface Area: 99.88

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.72

CX Basic pKa: 8.54

CX LogP: 2.76

CX LogD: 0.97

Aromatic Rings: 6

Heavy Atoms: 38

QED Weighted: 0.17

Np Likeness Score: -0.16

References

1. Kumar S, Singh A, Kumar K, Kumar V..  (2017)  Recent insights into synthetic β-carbolines with anti-cancer activities.,  142  [PMID:28583770] [10.1016/j.ejmech.2017.05.059]

Source

Source(1):

• Scientific Literature