3-(2-aminobenzo[d]oxazol-5-yl)-1-isopropyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

ID: ALA4585005

Chembl Id: CHEMBL4585005

PubChem CID: 155562151

Max Phase: Preclinical

Molecular Formula: C15H14N6O2

Molecular Weight: 310.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(=O)[nH]cnc21

Standard InChI:  InChI=1S/C15H14N6O2/c1-7(2)21-13-11(14(22)18-6-17-13)12(20-21)8-3-4-10-9(5-8)19-15(16)23-10/h3-7H,1-2H3,(H2,16,19)(H,17,18,22)

Standard InChI Key:  WXUZDBRGJSWGID-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4585005

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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: 310.32

Molecular Weight (Monoisotopic): 310.1178

AlogP: 2.09

#Rotatable Bonds: 2

Polar Surface Area: 115.62

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.42

CX Basic pKa: 2.12

CX LogP: 1.25

CX LogD: 1.25

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: -1.05

References

1. Ouvry G, Clary L, Tomas L, Aurelly M, Bonnary L, Borde E, Bouix-Peter C, Chantalat L, Defoin-Platel C, Deret S, Forissier M, Harris CS, Isabet T, Lamy L, Luzy AP, Pascau J, Soulet C, Taddei A, Taquet N, Thoreau E, Varvier E, Vial E, Hennequin LF..  (2019)  Impact of Minor Structural Modifications on Properties of a Series of mTOR Inhibitors.,  10  (11): [PMID:31749911] [10.1021/acsmedchemlett.9b00401]

Source

Source(1):

• Scientific Literature