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

ID: ALA4755141

Chembl Id: CHEMBL4755141

PubChem CID: 162654455

Max Phase: Preclinical

Molecular Formula: C29H36ClN3O4S2

Molecular Weight: 553.75

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H35N3O4S2.ClH/c1-5-25-18-26-14-16-31(37(33,34)28-10-6-22(2)7-11-28)20-24(4)21-32(17-15-27(19-25)30-26)38(35,36)29-12-8-23(3)9-13-29;/h6-13,18-19H,4-5,14-17,20-21H2,1-3H3;1H

Standard InChI Key:  QDWCDIFSKLFQBG-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: 553.75

Molecular Weight (Monoisotopic): 553.2069

AlogP: 4.30

#Rotatable Bonds: 5

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: 4.62

CX LogP: 5.15

CX LogD: 5.14

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.44

Np Likeness Score: -0.55

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