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

ID: ALA4785236

Chembl Id: CHEMBL4785236

PubChem CID: 162666703

Max Phase: Preclinical

Molecular Formula: C28H34ClN3O4S2

Molecular Weight: 539.72

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H33N3O4S2.ClH/c1-21-5-9-27(10-6-21)36(32,33)30-15-13-25-17-23(3)18-26(29-25)14-16-31(20-24(4)19-30)37(34,35)28-11-7-22(2)8-12-28;/h5-12,17-18H,4,13-16,19-20H2,1-3H3;1H

Standard InChI Key:  OFBWNMVBBYNTLW-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: 539.72

Molecular Weight (Monoisotopic): 539.1912

AlogP: 4.04

#Rotatable Bonds: 4

Polar Surface Area: 87.65

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.72

CX LogP: 4.70

CX LogD: 4.70

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.47

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]

Source

Source(1):

• Scientific Literature