6-Methylene-4,8-bis(p-toluenesulfonyl)-4,8,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-13-ol Hydrobromide

ID: ALA4750160

Chembl Id: CHEMBL4750160

PubChem CID: 162650907

Max Phase: Preclinical

Molecular Formula: C27H32BrN3O5S2

Molecular Weight: 541.70

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H31N3O5S2.BrH/c1-20-4-8-26(9-5-20)36(32,33)29-14-12-23-16-25(31)17-24(28-23)13-15-30(19-22(3)18-29)37(34,35)27-10-6-21(2)7-11-27;/h4-11,16-17H,3,12-15,18-19H2,1-2H3,(H,28,31);1H

Standard InChI Key:  UQICNELNBMWXSV-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: 541.70

Molecular Weight (Monoisotopic): 541.1705

AlogP: 3.44

#Rotatable Bonds: 4

Polar Surface Area: 107.88

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.92

CX Basic pKa: 2.40

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.51

Np Likeness Score: -0.39

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