US9428500, 16

ID: ALA3924528

Chembl Id: CHEMBL3924528

PubChem CID: 71816560

Max Phase: Preclinical

Molecular Formula: C35H32N4

Molecular Weight: 508.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(Cc7ccccc7)cc6)c5c4c3)cc2)CC1

Standard InChI:  InChI=1S/C35H32N4/c1-38-19-21-39(22-20-38)30-14-11-27(12-15-30)29-13-16-33-32(24-29)34-31(17-18-36-35(34)37-33)28-9-7-26(8-10-28)23-25-5-3-2-4-6-25/h2-18,24H,19-23H2,1H3,(H,36,37)

Standard InChI Key:  YKEWZLQRXXVJJD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3924528

   4-(4-benzylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole

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: 508.67

Molecular Weight (Monoisotopic): 508.2627

AlogP: 7.39

#Rotatable Bonds: 5

Polar Surface Area: 35.16

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.72

CX Basic pKa: 7.89

CX LogP: 7.58

CX LogD: 6.97

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: -0.54

References

1.  (2016)  Alpha-carbolines for the treatment of cancer, 

2. Mologni L, Orsato A, Zambon A, Tardy S, Bisson WH, Schneider C, Ceccon M, Viltadi M, D'Attoma J, Pannilunghi S, Vece V, Gueyrard D, Bertho J, Scapozza L, Goekjian P, Gambacorti-Passerini C..  (2022)  Identification of non-ATP-competitive α-carboline inhibitors of the anaplastic lymphoma kinase.,  238  [PMID:35665691] [10.1016/j.ejmech.2022.114488]

Source

Source(2):

• Scientific Literature
• BindingDB Database