3-{3-phenyl-1-[2-(piperidin-1-yl)acetyl]-4,5-dihydro-1H-pyrazol-5-yl}-2H-chromen-2-one

ID: ALA3786369

Chembl Id: CHEMBL3786369

PubChem CID: 127033014

Max Phase: Preclinical

Molecular Formula: C25H25N3O3

Molecular Weight: 415.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN1CCCCC1)N1N=C(c2ccccc2)CC1c1cc2ccccc2oc1=O

Standard InChI:  InChI=1S/C25H25N3O3/c29-24(17-27-13-7-2-8-14-27)28-22(16-21(26-28)18-9-3-1-4-10-18)20-15-19-11-5-6-12-23(19)31-25(20)30/h1,3-6,9-12,15,22H,2,7-8,13-14,16-17H2

Standard InChI Key:  NEJMVKXBNSIJTA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3786369

   ---

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: 415.49

Molecular Weight (Monoisotopic): 415.1896

AlogP: 3.96

#Rotatable Bonds: 4

Polar Surface Area: 66.12

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.37

CX LogP: 3.33

CX LogD: 3.05

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.61

Np Likeness Score: -1.11

References

1. Chen YY, Wu XQ, Tang WJ, Shi JB, Li J, Liu XH..  (2016)  Novel dihydropyrazole-chromen: Design and modulates hTERT inhibition proliferation of MGC-803.,  110  [PMID:26807545] [10.1016/j.ejmech.2016.01.014]

Source

Source(1):

• Scientific Literature