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

ID: ALA4750983

Chembl Id: CHEMBL4750983

PubChem CID: 162650959

Max Phase: Preclinical

Molecular Formula: C31H40ClN3O4S2

Molecular Weight: 581.80

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H39N3O4S2.ClH/c1-5-6-7-27-20-28-16-18-33(39(35,36)30-12-8-24(2)9-13-30)22-26(4)23-34(19-17-29(21-27)32-28)40(37,38)31-14-10-25(3)11-15-31;/h8-15,20-21H,4-7,16-19,22-23H2,1-3H3;1H

Standard InChI Key:  ZGIALFWYYRKJAO-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: 581.80

Molecular Weight (Monoisotopic): 581.2382

AlogP: 5.08

#Rotatable Bonds: 7

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: 4.59

CX LogP: 6.03

CX LogD: 6.03

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.36

Np Likeness Score: -0.44

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