N-[(4-methoxyphenyl)methyl]-4-(piperidin-1-yl)-7-(trifluoromethyl)phthalazin-1-amine

ID: ALA4462235

Chembl Id: CHEMBL4462235

PubChem CID: 155529046

Max Phase: Preclinical

Molecular Formula: C22H23F3N4O

Molecular Weight: 416.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CNc2nnc(N3CCCCC3)c3ccc(C(F)(F)F)cc23)cc1

Standard InChI:  InChI=1S/C22H23F3N4O/c1-30-17-8-5-15(6-9-17)14-26-20-19-13-16(22(23,24)25)7-10-18(19)21(28-27-20)29-11-3-2-4-12-29/h5-10,13H,2-4,11-12,14H2,1H3,(H,26,27)

Standard InChI Key:  QQIXLNQFLKSJTN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4462235

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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: 416.45

Molecular Weight (Monoisotopic): 416.1824

AlogP: 5.26

#Rotatable Bonds: 5

Polar Surface Area: 50.28

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.93

CX LogP: 4.83

CX LogD: 4.83

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: -1.23

References

1. Bollenbach M, Lugnier C, Kremer M, Salvat E, Megat S, Bihel F, Bourguignon JJ, Barrot M, Schmitt M..  (2019)  Design and synthesis of 3-aminophthalazine derivatives and structural analogues as PDE5 inhibitors: anti-allodynic effect against neuropathic pain in a mouse model.,  177  [PMID:31158744] [10.1016/j.ejmech.2019.05.026]

Source

Source(1):

• Scientific Literature