N-(5-(N,N-diethylsulfamoyl)-2-methoxyphenyl)-4-oxo-3-propyl-3,4-dihydrophthalazine-1-carboxamide

ID: ALA5171557

PubChem CID: 3287649

Max Phase: Preclinical

Molecular Formula: C23H28N4O5S

Molecular Weight: 472.57

Names and Identifiers

Canonical SMILES:  CCCn1nc(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2OC)c2ccccc2c1=O

Standard InChI:  InChI=1S/C23H28N4O5S/c1-5-14-27-23(29)18-11-9-8-10-17(18)21(25-27)22(28)24-19-15-16(12-13-20(19)32-4)33(30,31)26(6-2)7-3/h8-13,15H,5-7,14H2,1-4H3,(H,24,28)

Standard InChI Key:  RQYCLUQRIBDANT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5171557

   N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-oxo-3-propylphthalazine-1-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 472.57

Molecular Weight (Monoisotopic): 472.1780

AlogP: 3.10

#Rotatable Bonds: 9

Polar Surface Area: 110.60

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.10

CX Basic pKa: ┄

CX LogP: 2.94

CX LogD: 2.94

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.51

Np Likeness Score: -2.12

References

1. Sánchez-Morales A, Biçer A, Panagiotopoulos V, Crecente-Garcia S, Benaiges C, Bayod S, Luís Hernández J, Busqué F, Matsoukas MT, Pérez-Riba M, Alibés R..  (2022)  Design and synthesis of a novel non peptide CN-NFATc signaling inhibitor for tumor suppression in triple negative breast cancer.,  238  [PMID:35700596] [10.1016/j.ejmech.2022.114514]

Source

Source(1):

• Scientific Literature