2-({5-[4-(propane-2-sulfonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)-1,2,3,4-tetrahydroisoquinolin

ID: ALA5188172

Chembl Id: CHEMBL5188172

PubChem CID: 168279370

Max Phase: Preclinical

Molecular Formula: C28H39N5O2S

Molecular Weight: 509.72

Names and Identifiers

Canonical SMILES:  CCN1CCN(C2CCN(Cc3c[nH]c4ncc(-c5ccc(S(=O)(=O)C(C)C)cc5)cc34)CC2)CC1

Standard InChI:  InChI=1S/C28H39N5O2S/c1-4-31-13-15-33(16-14-31)25-9-11-32(12-10-25)20-24-19-30-28-27(24)17-23(18-29-28)22-5-7-26(8-6-22)36(34,35)21(2)3/h5-8,17-19,21,25H,4,9-16,20H2,1-3H3,(H,29,30)

Standard InChI Key:  ORSDCSQLAWJLDP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5188172

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 509.72

Molecular Weight (Monoisotopic): 509.2824

AlogP: 4.01

#Rotatable Bonds: 7

Polar Surface Area: 72.54

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.04

CX LogP: 2.96

CX LogD: 0.83

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.52

Np Likeness Score: -1.43

References

1. Gorecki L, Muthna D, Merdita S, Andrs M, Kucera T, Havelek R, Muckova L, Kobrlova T, Soukup J, Krupa P, Prchal L, Soukup O, Roh J, Rezacova M, Korabecny J..  (2022)  7-Azaindole, 2,7-diazaindole, and 1H-pyrazole as core structures for novel anticancer agents with potential chemosensitizing properties.,  240  [PMID:35793579] [10.1016/j.ejmech.2022.114580]

Source

Source(1):

• Scientific Literature