ID: ALA4528564

Max Phase: Preclinical

Molecular Formula: C25H37N3O3S

Molecular Weight: 459.66

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCN(CCC(=O)Nc1ccccc1)CCS(=O)(=O)Nc1ccccc1

Standard InChI:  InChI=1S/C25H37N3O3S/c1-2-3-4-5-6-13-19-28(20-18-25(29)26-23-14-9-7-10-15-23)21-22-32(30,31)27-24-16-11-8-12-17-24/h7-12,14-17,27H,2-6,13,18-22H2,1H3,(H,26,29)

Standard InChI Key:  MERAABQLNKGNQN-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: 459.66

Molecular Weight (Monoisotopic): 459.2556

AlogP: 5.12

#Rotatable Bonds: 16

Polar Surface Area: 78.51

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.55

CX Basic pKa: 8.04

CX LogP: 4.61

CX LogD: 4.01

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -1.23

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