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

ID: ALA4747494

PubChem CID: 162650486

Max Phase: Preclinical

Molecular Formula: C34H44ClN3O5S2

Molecular Weight: 637.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(OCC3CCCCC3)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl

Standard InChI:  InChI=1S/C34H43N3O5S2.ClH/c1-26-9-13-33(14-10-26)43(38,39)36-19-17-30-21-32(42-25-29-7-5-4-6-8-29)22-31(35-30)18-20-37(24-28(3)23-36)44(40,41)34-15-11-27(2)12-16-34;/h9-16,21-22,29H,3-8,17-20,23-25H2,1-2H3;1H

Standard InChI Key:  MISWZOPEWRPEOK-UHFFFAOYSA-N

Molfile:  

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M  END

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: 637.87

Molecular Weight (Monoisotopic): 637.2644

AlogP: 5.69

#Rotatable Bonds: 7

Polar Surface Area: 96.88

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.36

CX LogP: 6.14

CX LogD: 6.14

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.31

Np Likeness Score: -0.56

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]

2. Lumangtad, Liezel A and Bell, Thomas W.  2020-05-15  The signal peptide as a new target for drug design.  [PMID:32209293]

3. Lumangtad, Liezel A and 8 more authors.  2020-12-15  Syntheses and anti-HIV and human cluster of differentiation 4 (CD4) down-modulating potencies of pyridine-fused cyclotriazadisulfonamide (CADA) compounds.  [PMID:33181479]

Source

Source(1):

• Scientific Literature