ID: ALA3426407

Max Phase: Preclinical

Molecular Formula: C23H25FN4O3

Molecular Weight: 424.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCc1cccc(/C=N/NC(=O)CN2CCN(C(=O)c3ccc(F)cc3)CC2)c1O

Standard InChI:  InChI=1S/C23H25FN4O3/c1-2-4-17-5-3-6-19(22(17)30)15-25-26-21(29)16-27-11-13-28(14-12-27)23(31)18-7-9-20(24)10-8-18/h2-3,5-10,15,30H,1,4,11-14,16H2,(H,26,29)/b25-15+

Standard InChI Key:  QJXMWQOMYXEJMI-MFKUBSTISA-N

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

Properties

Molecular Weight: 424.48

Molecular Weight (Monoisotopic): 424.1911

AlogP: 2.17

#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: 8.56

CX Basic pKa: 4.90

CX LogP: 2.87

CX LogD: 2.84

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -1.72

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