ID: ALA3426440

Max Phase: Preclinical

Molecular Formula: C24H26FN5O3

Molecular Weight: 451.50

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H26FN5O3/c1-2-3-19-12-21(25)13-20(23(19)32)15-27-28-22(31)16-29-8-10-30(11-9-29)24(33)18-6-4-17(14-26)5-7-18/h4-7,12-13,15,32H,2-3,8-11,16H2,1H3,(H,28,31)/b27-15+

Standard InChI Key:  KFXMXQKGINNTOI-JFLMPSFJSA-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: 451.50

Molecular Weight (Monoisotopic): 451.2020

AlogP: 2.26

#Rotatable Bonds: 7

Polar Surface Area: 109.03

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.80

CX Basic pKa: 4.88

CX LogP: 3.03

CX LogD: 3.01

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: -1.96

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