1-cyclopentyl-N-(3-methoxypropyl)-5-(trifluoromethyl)-1H-indazol-3-amine

ID: ALA4530722

Chembl Id: CHEMBL4530722

PubChem CID: 155546009

Max Phase: Preclinical

Molecular Formula: C17H22F3N3O

Molecular Weight: 341.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCCNc1nn(C2CCCC2)c2ccc(C(F)(F)F)cc12

Standard InChI:  InChI=1S/C17H22F3N3O/c1-24-10-4-9-21-16-14-11-12(17(18,19)20)7-8-15(14)23(22-16)13-5-2-3-6-13/h7-8,11,13H,2-6,9-10H2,1H3,(H,21,22)

Standard InChI Key:  FYNPGKLLAULPQF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4530722

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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: 341.38

Molecular Weight (Monoisotopic): 341.1715

AlogP: 4.62

#Rotatable Bonds: 6

Polar Surface Area: 39.08

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.67

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: -1.36

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