5-(4-((4-amino-3-(2-aminobenzo[d]oxazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)piperidine-1-carbonyl)-N-hydroxythiophene-2-carboxamide

ID: ALA4879288

PubChem CID: 164627138

Max Phase: Preclinical

Molecular Formula: C24H23N9O4S

Molecular Weight: 533.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc2cc(-c3nn(CC4CCN(C(=O)c5ccc(C(=O)NO)s5)CC4)c4ncnc(N)c34)ccc2o1

Standard InChI:  InChI=1S/C24H23N9O4S/c25-20-18-19(13-1-2-15-14(9-13)29-24(26)37-15)30-33(21(18)28-11-27-20)10-12-5-7-32(8-6-12)23(35)17-4-3-16(38-17)22(34)31-36/h1-4,9,11-12,36H,5-8,10H2,(H2,26,29)(H,31,34)(H2,25,27,28)

Standard InChI Key:  XKQWUBPQPZBRPQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 35 38  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4879288

   ---

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: 533.57

Molecular Weight (Monoisotopic): 533.1594

AlogP: 2.53

#Rotatable Bonds: 5

Polar Surface Area: 191.31

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.38

CX Basic pKa: 3.76

CX LogP: 1.33

CX LogD: 1.28

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -1.28

References

1. Zhang M, Wei W, Peng C, Ma X, He X, Zhang H, Zhou M..  (2021)  Discovery of novel pyrazolopyrimidine derivatives as potent mTOR/HDAC bi-functional inhibitors via pharmacophore-merging strategy.,  49  [PMID:34314844] [10.1016/j.bmcl.2021.128286]

Source

Source(1):

• Scientific Literature