N'-[(5-Fluoro-2-hydroxy-3-propylphenyl)methylene]-4-[(4-fluorophenyl]methyl)-1-piperazineacetohydrazide

ID: ALA3426441

Chembl Id: CHEMBL3426441

PubChem CID: 136510235

Max Phase: Preclinical

Molecular Formula: C23H28F2N4O2

Molecular Weight: 430.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCc1cc(F)cc(/C=N/NC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O

Standard InChI:  InChI=1S/C23H28F2N4O2/c1-2-3-18-12-21(25)13-19(23(18)31)14-26-27-22(30)16-29-10-8-28(9-11-29)15-17-4-6-20(24)7-5-17/h4-7,12-14,31H,2-3,8-11,15-16H2,1H3,(H,27,30)/b26-14+

Standard InChI Key:  UZZFELCZWZPFGN-VULFUBBASA-N

Alternative Forms

1. Parent:

   

   ALA3426441

   ---

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: 430.50

Molecular Weight (Monoisotopic): 430.2180

AlogP: 2.89

#Rotatable Bonds: 8

Polar Surface Area: 68.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.81

CX Basic pKa: 6.49

CX LogP: 3.96

CX LogD: 3.89

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -1.66

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