ID: ALA4569917

Max Phase: Preclinical

Molecular Formula: C26H36FN3O2

Molecular Weight: 441.59

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCN(CCC(=O)Nc1ccccc1)CCC(=O)Nc1ccc(F)cc1

Standard InChI:  InChI=1S/C26H36FN3O2/c1-2-3-4-5-6-10-19-30(20-17-25(31)28-23-11-8-7-9-12-23)21-18-26(32)29-24-15-13-22(27)14-16-24/h7-9,11-16H,2-6,10,17-21H2,1H3,(H,28,31)(H,29,32)

Standard InChI Key:  HEMZNHBMLFFXHC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 441.59

Molecular Weight (Monoisotopic): 441.2792

AlogP: 5.85

#Rotatable Bonds: 15

Polar Surface Area: 61.44

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.95

CX Basic pKa: 9.81

CX LogP: 5.73

CX LogD: 3.36

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -1.10

References

1. Marín-Ramos NI, Balabasquer M, Ortega-Nogales FJ, Torrecillas IR, Gil-Ordóñez A, Marcos-Ramiro B, Aguilar-Garrido P, Cushman I, Romero A, Medrano FJ, Gajate C, Mollinedo F, Philips MR, Campillo M, Gallardo M, Martín-Fontecha M, López-Rodríguez ML, Ortega-Gutiérrez S..  (2019)  A Potent Isoprenylcysteine Carboxylmethyltransferase (ICMT) Inhibitor Improves Survival in Ras-Driven Acute Myeloid Leukemia.,  62  (13): [PMID:31181882] [10.1021/acs.jmedchem.9b00145]

Source

Source(1):

• Scientific Literature