ID: ALA4563694

Max Phase: Preclinical

Molecular Formula: C26H41N3O4S2

Molecular Weight: 523.77

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCN(CCS(=O)(=O)N(C)c1ccccc1)CCS(=O)(=O)N(C)c1ccccc1

Standard InChI:  InChI=1S/C26H41N3O4S2/c1-4-5-6-7-8-15-20-29(21-23-34(30,31)27(2)25-16-11-9-12-17-25)22-24-35(32,33)28(3)26-18-13-10-14-19-26/h9-14,16-19H,4-8,15,20-24H2,1-3H3

Standard InChI Key:  KQTFOBODFJHUPZ-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: 523.77

Molecular Weight (Monoisotopic): 523.2538

AlogP: 4.58

#Rotatable Bonds: 17

Polar Surface Area: 78.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.51

CX LogP: 4.39

CX LogD: 4.34

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.28

Np Likeness Score: -0.64

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