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

ID: ALA3426444

Chembl Id: CHEMBL3426444

PubChem CID: 136510217

Max Phase: Preclinical

Molecular Formula: C24H26F4N4O3

Molecular Weight: 494.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCc1cc(F)cc(/C=N/NC(=O)CN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1O

Standard InChI:  InChI=1S/C24H26F4N4O3/c1-2-3-17-12-20(25)13-18(22(17)34)14-29-30-21(33)15-31-8-10-32(11-9-31)23(35)16-4-6-19(7-5-16)24(26,27)28/h4-7,12-14,34H,2-3,8-11,15H2,1H3,(H,30,33)/b29-14+

Standard InChI Key:  WMRZQHZCGPOVCF-IPPBACCNSA-N

Alternative Forms

1. Parent:

   

   ALA3426444

   ---

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: 494.49

Molecular Weight (Monoisotopic): 494.1941

AlogP: 3.41

#Rotatable Bonds: 7

Polar Surface Area: 85.24

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.80

CX Basic pKa: 4.89

CX LogP: 4.05

CX LogD: 4.03

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -1.79

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