6-methylene-4,8-bis(p-tolylsulfonyl)-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene

ID: ALA4783030

Chembl Id: CHEMBL4783030

PubChem CID: 162664388

Max Phase: Preclinical

Molecular Formula: C27H31N3O4S2

Molecular Weight: 525.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cccc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1

Standard InChI:  InChI=1S/C27H31N3O4S2/c1-21-7-11-26(12-8-21)35(31,32)29-17-15-24-5-4-6-25(28-24)16-18-30(20-23(3)19-29)36(33,34)27-13-9-22(2)10-14-27/h4-14H,3,15-20H2,1-2H3

Standard InChI Key:  KLYHHCRVQRWLGG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4783030

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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: 525.70

Molecular Weight (Monoisotopic): 525.1756

AlogP: 3.74

#Rotatable Bonds: 4

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: 3.97

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.48

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