5-(1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)benzo[d]oxazol-2-amine

ID: ALA3798574

Chembl Id: CHEMBL3798574

PubChem CID: 127046077

Max Phase: Preclinical

Molecular Formula: C15H14N6O

Molecular Weight: 294.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2cncnc21

Standard InChI:  InChI=1S/C15H14N6O/c1-8(2)21-14-10(6-17-7-18-14)13(20-21)9-3-4-12-11(5-9)19-15(16)22-12/h3-8H,1-2H3,(H2,16,19)

Standard InChI Key:  CSEOONOVPLSZSS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3798574

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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

Calculated Properties

Molecular Weight: 294.32

Molecular Weight (Monoisotopic): 294.1229

AlogP: 2.80

#Rotatable Bonds: 2

Polar Surface Area: 95.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.86

CX Basic pKa: 2.37

CX LogP: 1.87

CX LogD: 1.87

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.61

Np Likeness Score: -1.22

References

1. Fraser C, Carragher NO, Unciti-Broceta A.  (2016)  eCF309: a potent, selective and cell-permeable mTOR inhibitor,  7  (3): [10.1039/C5MD00493D]

2. 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