N-cyclobutyl-3,4-dimethoxy-N-(4-(morpholinomethyl)benzyl)benzenesulfonamide

ID: ALA4080730

Chembl Id: CHEMBL4080730

PubChem CID: 137648299

Max Phase: Preclinical

Molecular Formula: C24H32N2O5S

Molecular Weight: 460.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(Cc2ccc(CN3CCOCC3)cc2)C2CCC2)cc1OC

Standard InChI:  InChI=1S/C24H32N2O5S/c1-29-23-11-10-22(16-24(23)30-2)32(27,28)26(21-4-3-5-21)18-20-8-6-19(7-9-20)17-25-12-14-31-15-13-25/h6-11,16,21H,3-5,12-15,17-18H2,1-2H3

Standard InChI Key:  NQAPPDDZGLLQAI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4080730

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 460.60

Molecular Weight (Monoisotopic): 460.2032

AlogP: 3.28

#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: 6.94

CX LogP: 3.07

CX LogD: 2.94

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: -1.56

References

1. Ferguson J, De Los Santos Z, Devi N, Van Meir E, Zingales S, Wang B..  (2017)  Examining the structure-activity relationship of benzopyran-based inhibitors of the hypoxia inducible factor-1 pathway.,  27  (8): [PMID:28285917] [10.1016/j.bmcl.2017.02.073]

2. 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