ID: ALA4571084

Max Phase: Preclinical

Molecular Formula: C23H37N3O2

Molecular Weight: 387.57

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCN(CCC(=O)Nc1ccccc1)CCC(=O)NC1CC1

Standard InChI:  InChI=1S/C23H37N3O2/c1-2-3-4-5-6-10-17-26(19-16-23(28)25-21-13-14-21)18-15-22(27)24-20-11-8-7-9-12-20/h7-9,11-12,21H,2-6,10,13-19H2,1H3,(H,24,27)(H,25,28)

Standard InChI Key:  LVABBECTZWUDNY-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: 387.57

Molecular Weight (Monoisotopic): 387.2886

AlogP: 4.35

#Rotatable Bonds: 15

Polar Surface Area: 61.44

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.81

CX LogP: 4.04

CX LogD: 1.66

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.44

Np Likeness Score: -1.20

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