ID: ALA4208004

Max Phase: Preclinical

Molecular Formula: C29H40N4O3

Molecular Weight: 492.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(NCC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1

Standard InChI:  InChI=1S/C29H40N4O3/c1-21-7-8-27(36-21)26-18-24(30-20-22-9-14-32(2)15-10-22)23-17-28(34-3)29(19-25(23)31-26)35-16-6-13-33-11-4-5-12-33/h7-8,17-19,22H,4-6,9-16,20H2,1-3H3,(H,30,31)

Standard InChI Key:  VMMRDFLDWHFNOX-UHFFFAOYSA-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: 492.66

Molecular Weight (Monoisotopic): 492.3100

AlogP: 5.43

#Rotatable Bonds: 10

Polar Surface Area: 63.00

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.58

CX LogP: 3.55

CX LogD: -0.19

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: -1.08

References

1. Rabal O, Sánchez-Arias JA, San José-Enériz E, Agirre X, de Miguel I, Garate L, Miranda E, Sáez E, Roa S, Martínez-Climent JA, Liu Y, Wu W, Xu M, Prosper F, Oyarzabal J..  (2018)  Detailed Exploration around 4-Aminoquinolines Chemical Space to Navigate the Lysine Methyltransferase G9a and DNA Methyltransferase Biological Spaces.,  61  (15): [PMID:29890830] [10.1021/acs.jmedchem.7b01925]

2. Rabal O, San José-Enériz E, Agirre X, Sánchez-Arias JA, de Miguel I, Ordoñez R, Garate L, Miranda E, Sáez E, Vilas-Zornoza A, Pineda-Lucena A, Estella A, Zhang F, Wu W, Xu M, Prosper F, Oyarzabal J..  (2021)  Design and Synthesis of Novel Epigenetic Inhibitors Targeting Histone Deacetylases, DNA Methyltransferase 1, and Lysine Methyltransferase G9a with In Vivo Efficacy in Multiple Myeloma.,  64  (6.0): [PMID:33661013] [10.1021/acs.jmedchem.0c02255]

Source

Source(1):

• Scientific Literature