(S)-N-((1-(6-(benzylamino)pyrimidin-4-yl)-3-hydroxypiperidin-3-yl)methyl)-4-((4,4-dimethylpiperidin-1-yl)methyl)-2-hydroxybenzamide

ID: ALA5286034

Max Phase: Preclinical

Molecular Formula: C32H42N6O3

Molecular Weight: 558.73

Names and Identifiers

Canonical SMILES:  CC1(C)CCN(Cc2ccc(C(=O)NC[C@@]3(O)CCCN(c4cc(NCc5ccccc5)ncn4)C3)c(O)c2)CC1

Standard InChI:  InChI=1S/C32H42N6O3/c1-31(2)12-15-37(16-13-31)20-25-9-10-26(27(39)17-25)30(40)34-21-32(41)11-6-14-38(22-32)29-18-28(35-23-36-29)33-19-24-7-4-3-5-8-24/h3-5,7-10,17-18,23,39,41H,6,11-16,19-22H2,1-2H3,(H,34,40)(H,33,35,36)/t32-/m0/s1

Standard InChI Key:  PWYRDVXYAOGDNK-YTTGMZPUSA-N

Molfile:  

 
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 21 41  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA5286034

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 558.73

Molecular Weight (Monoisotopic): 558.3318

AlogP: 4.18

#Rotatable Bonds: 9

Polar Surface Area: 113.85

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.59

CX Basic pKa: 9.10

CX LogP: 3.80

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.31

Np Likeness Score: -0.86

References

1. Xu P, Ge R..  (2022)  Roles and drug development of METTL3 (methyltransferase-like 3) in anti-tumor therapy.,  230  [PMID:35063732] [10.1016/j.ejmech.2022.114118]

Source

Source(1):

• Scientific Literature