3-Methyl-4-(naphthalen-2-ylmethylene)-1-(4-phenylthiazol-2-yl)-1H-pyrazol-5(4H)-one

ID: ALA3417398

PubChem CID: 90478313

Max Phase: Preclinical

Molecular Formula: C24H17N3OS

Molecular Weight: 395.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=C/c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C24H17N3OS/c1-16-21(14-17-11-12-18-7-5-6-10-20(18)13-17)23(28)27(26-16)24-25-22(15-29-24)19-8-3-2-4-9-19/h2-15H,1H3/b21-14+

Standard InChI Key:  YIFNDDDVTPQXMK-KGENOOAVSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3417398

   5-methyl-4-(naphthalen-2-ylmethylene)-2-(4-phenylthiazol-2-yl)-2,4-dihydro-3H-pyrazol-3-one

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: 395.49

Molecular Weight (Monoisotopic): 395.1092

AlogP: 5.77

#Rotatable Bonds: 3

Polar Surface Area: 45.56

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.95

CX LogD: 5.95

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.41

Np Likeness Score: -1.38

References

1. Stornaiuolo M, La Regina G, Passacantilli S, Grassia G, Coluccia A, La Pietra V, Giustiniano M, Cassese H, Di Maro S, Brancaccio D, Taliani S, Ialenti A, Silvestri R, Martini C, Novellino E, Marinelli L..  (2015)  Structure-based lead optimization and biological evaluation of BAX direct activators as novel potential anticancer agents.,  58  (5): [PMID:25668341] [10.1021/jm501123r]

Source

Source(1):

• Scientific Literature