4,8-Di[(p-dimethylamino)benzenesulfonyl]-13-ethyl-6-methylene-4,8,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene Hydrochloride

ID: ALA4791666

Chembl Id: CHEMBL4791666

PubChem CID: 162670423

Max Phase: Preclinical

Molecular Formula: C31H42ClN5O4S2

Molecular Weight: 611.83

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H41N5O4S2.ClH/c1-7-25-20-26-16-18-35(41(37,38)30-12-8-28(9-13-30)33(3)4)22-24(2)23-36(19-17-27(21-25)32-26)42(39,40)31-14-10-29(11-15-31)34(5)6;/h8-15,20-21H,2,7,16-19,22-23H2,1,3-6H3;1H

Standard InChI Key:  YUPQXQUHXHJLMZ-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: 611.83

Molecular Weight (Monoisotopic): 611.2600

AlogP: 3.81

#Rotatable Bonds: 7

Polar Surface Area: 94.13

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.63

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.38

Np Likeness Score: -0.61

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