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

ID: ALA3426443

Chembl Id: CHEMBL3426443

PubChem CID: 136510228

Max Phase: Preclinical

Molecular Formula: C24H28F4N4O2

Molecular Weight: 480.51

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H28F4N4O2/c1-2-3-18-12-21(25)13-19(23(18)34)14-29-30-22(33)16-32-10-8-31(9-11-32)15-17-4-6-20(7-5-17)24(26,27)28/h4-7,12-14,34H,2-3,8-11,15-16H2,1H3,(H,30,33)/b29-14+

Standard InChI Key:  SSLAZDHKHSZJAX-IPPBACCNSA-N

Alternative Forms

1. Parent:

   

   ALA3426443

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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: 480.51

Molecular Weight (Monoisotopic): 480.2148

AlogP: 3.77

#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: 6.86

CX LogP: 4.60

CX LogD: 4.56

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.34

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