3,4-dimethoxy-N-(4-(morpholinomethyl)benzyl)-N-phenylbenzenesulfonamide

ID: ALA4574165

Chembl Id: CHEMBL4574165

PubChem CID: 155564172

Max Phase: Preclinical

Molecular Formula: C26H30N2O5S

Molecular Weight: 482.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(Cc2ccc(CN3CCOCC3)cc2)c2ccccc2)cc1OC

Standard InChI:  InChI=1S/C26H30N2O5S/c1-31-25-13-12-24(18-26(25)32-2)34(29,30)28(23-6-4-3-5-7-23)20-22-10-8-21(9-11-22)19-27-14-16-33-17-15-27/h3-13,18H,14-17,19-20H2,1-2H3

Standard InChI Key:  YGSOSXNRUFCZAY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4574165

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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: 482.60

Molecular Weight (Monoisotopic): 482.1875

AlogP: 3.93

#Rotatable Bonds: 9

Polar Surface Area: 68.31

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.93

CX LogP: 3.82

CX LogD: 3.69

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -1.57

References

1. Li J, Xi W, Li X, Sun H, Li Y..  (2019)  Advances in inhibition of protein-protein interactions targeting hypoxia-inducible factor-1 for cancer therapy.,  27  (7): [PMID:30819620] [10.1016/j.bmc.2019.01.042]

Source

Source(1):

• Scientific Literature