N'-[[5-Fluoro-2-hydroxy-3-(2-propenyl)phenyl]methylene]-4-[(4-cyanophenyl)methyl]-1-piperazineacetohydrazide

ID: ALA3426430

Chembl Id: CHEMBL3426430

PubChem CID: 136934936

Max Phase: Preclinical

Molecular Formula: C24H26FN5O2

Molecular Weight: 435.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCc1cc(F)cc(/C=N/NC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c1O

Standard InChI:  InChI=1S/C24H26FN5O2/c1-2-3-20-12-22(25)13-21(24(20)32)15-27-28-23(31)17-30-10-8-29(9-11-30)16-19-6-4-18(14-26)5-7-19/h2,4-7,12-13,15,32H,1,3,8-11,16-17H2,(H,28,31)/b27-15+

Standard InChI Key:  VQEPMFFWNIZQNI-JFLMPSFJSA-N

Alternative Forms

1. Parent:

   

   ALA3426430

   ---

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: 435.50

Molecular Weight (Monoisotopic): 435.2071

AlogP: 2.40

#Rotatable Bonds: 8

Polar Surface Area: 91.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.31

CX Basic pKa: 6.63

CX LogP: 3.19

CX LogD: 3.25

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -1.74

References

1. Roth HS, Botham RC, Schmid SC, Fan TM, Dirikolu L, Hergenrother PJ..  (2015)  Removal of Metabolic Liabilities Enables Development of Derivatives of Procaspase-Activating Compound 1 (PAC-1) with Improved Pharmacokinetics.,  58  (9): [PMID:25856364] [10.1021/acs.jmedchem.5b00413]

Source

Source(1):

• Scientific Literature