methyl (4-(4-morpholino-1-(1-propionylpiperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)carbamate

ID: ALA5291092

Chembl Id: CHEMBL5291092

Max Phase: Preclinical

Molecular Formula: C25H31N7O4

Molecular Weight: 493.57

Names and Identifiers

Canonical SMILES:  CCC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)OC)cc4)nc32)CC1

Standard InChI:  InChI=1S/C25H31N7O4/c1-3-21(33)30-10-8-19(9-11-30)32-24-20(16-26-32)23(31-12-14-36-15-13-31)28-22(29-24)17-4-6-18(7-5-17)27-25(34)35-2/h4-7,16,19H,3,8-15H2,1-2H3,(H,27,34)

Standard InChI Key:  VCEUOPAWORNCKN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5291092

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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: 493.57

Molecular Weight (Monoisotopic): 493.2438

AlogP: 3.08

#Rotatable Bonds: 5

Polar Surface Area: 114.71

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.80

CX Basic pKa: 4.00

CX LogP: 2.66

CX LogD: 2.66

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.58

Np Likeness Score: -1.95

References

1. Xu T, Sun D, Chen Y, Chen Y, Ouyang L..  (2020)  Targeting mTOR for fighting diseases: A revisited review of mTOR inhibitors.,  199  [PMID:32416459] [10.1016/j.ejmech.2020.112391]

Source

Source(1):

• Scientific Literature