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

ID: ALA4758659

Chembl Id: CHEMBL4758659

PubChem CID: 162658351

Max Phase: Preclinical

Molecular Formula: C30H38ClN3O4S2

Molecular Weight: 567.78

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C30H37N3O4S2.ClH/c1-5-6-26-19-27-15-17-32(38(34,35)29-11-7-23(2)8-12-29)21-25(4)22-33(18-16-28(20-26)31-27)39(36,37)30-13-9-24(3)10-14-30;/h7-14,19-20H,4-6,15-18,21-22H2,1-3H3;1H

Standard InChI Key:  SVHQKFHNAGYFFO-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

Properties

Molecular Weight: 567.78

Molecular Weight (Monoisotopic): 567.2225

AlogP: 4.69

#Rotatable Bonds: 6

Polar Surface Area: 87.65

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.60

CX LogP: 5.59

CX LogD: 5.59

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.40

Np Likeness Score: -0.49

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