N-(4-methoxyphenyl)-4-(4-methyl-3-(methylsulfonyl)phenyl)phthalazin-1-amine

ID: ALA5279934

Max Phase: Preclinical

Molecular Formula: C23H21N3O3S

Molecular Weight: 419.51

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2nnc(-c3ccc(C)c(S(C)(=O)=O)c3)c3ccccc23)cc1

Standard InChI:  InChI=1S/C23H21N3O3S/c1-15-8-9-16(14-21(15)30(3,27)28)22-19-6-4-5-7-20(19)23(26-25-22)24-17-10-12-18(29-2)13-11-17/h4-14H,1-3H3,(H,24,26)

Standard InChI Key:  CNNXUIUUDGEHSH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    0.0018   -3.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5279934

   ---

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: 419.51

Molecular Weight (Monoisotopic): 419.1304

AlogP: 4.76

#Rotatable Bonds: 5

Polar Surface Area: 81.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.33

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: -1.40

References

1. Titko T, Perekhoda L, Drapak I, Tsapko Y..  (2020)  Modern trends in diuretics development.,  208  [PMID:33007663] [10.1016/j.ejmech.2020.112855]

Source

Source(1):

• Scientific Literature