2-(4-((6,7-dimethoxy-2-(5-methylfuran-2-yl)quinolin-4-ylamino)methyl)piperidin-1-yl)-N-hydroxypyrimidine-5-carboxamide

ID: ALA4856110

PubChem CID: 146284820

Max Phase: Preclinical

Molecular Formula: C27H30N6O5

Molecular Weight: 518.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2nc(-c3ccc(C)o3)cc(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2cc1OC

Standard InChI:  InChI=1S/C27H30N6O5/c1-16-4-5-23(38-16)22-11-20(19-10-24(36-2)25(37-3)12-21(19)31-22)28-13-17-6-8-33(9-7-17)27-29-14-18(15-30-27)26(34)32-35/h4-5,10-12,14-15,17,35H,6-9,13H2,1-3H3,(H,28,31)(H,32,34)

Standard InChI Key:  DDJFEVNAMKGVES-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 11 34  1  0
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 35 36  2  0
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 37 11  2  0
 35 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4856110

   ---

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

Calculated Properties

Molecular Weight: 518.57

Molecular Weight (Monoisotopic): 518.2278

AlogP: 4.06

#Rotatable Bonds: 8

Polar Surface Area: 134.87

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.72

CX Basic pKa: 6.25

CX LogP: 2.56

CX LogD: 2.51

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.23

Np Likeness Score: -1.12

References

1. 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