6-Methylene-13-phenyl-4,8-di(p-toluenesulfonyl)-4,8,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene Hydrochloride

ID: ALA4748787

Chembl Id: CHEMBL4748787

PubChem CID: 162649585

Max Phase: Preclinical

Molecular Formula: C33H36ClN3O4S2

Molecular Weight: 601.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(-c3ccccc3)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl

Standard InChI:  InChI=1S/C33H35N3O4S2.ClH/c1-25-9-13-32(14-10-25)41(37,38)35-19-17-30-21-29(28-7-5-4-6-8-28)22-31(34-30)18-20-36(24-27(3)23-35)42(39,40)33-15-11-26(2)12-16-33;/h4-16,21-22H,3,17-20,23-24H2,1-2H3;1H

Standard InChI Key:  JDQVGEOUKHGYPV-UHFFFAOYSA-N

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: 601.79

Molecular Weight (Monoisotopic): 601.2069

AlogP: 5.40

#Rotatable Bonds: 5

Polar Surface Area: 87.65

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.96

CX LogP: 5.83

CX LogD: 5.83

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.29

Np Likeness Score: -0.53

References

1. Lumangtad LA,Claeys E,Hamal S,Intasiri A,Basrai C,Yen-Pon E,Beenfeldt D,Vermeire K,Bell TW.  (2020)  Syntheses and anti-HIV and human cluster of differentiation 4 (CD4) down-modulating potencies of pyridine-fused cyclotriazadisulfonamide (CADA) compounds.,  28  (24): [PMID:33181479] [10.1016/j.bmc.2020.115816]

2. Berger K, Pauwels E, Parkinson G, Landberg G, Le T, Demillo VG, Lumangtad LA, Jones DE, Islam MA, Olsen R, Kapri T, Intasiri A, Vermeire K, Rhost S, Bell TW..  (2021)  Reduction of Progranulin-Induced Breast Cancer Stem Cell Propagation by Sortilin-Targeting Cyclotriazadisulfonamide (CADA) Compounds.,  64  (17.0): [PMID:34428050] [10.1021/acs.jmedchem.1c00943]

Source

Source(1):

• Scientific Literature