(4-((4-(2-aminopyrimidin-5-yl)-6-morpholino-1,3,5-triazin-2-yl)(methyl)amino)piperidin-1-yl)(phenyl)methanone

ID: ALA5287428

Chembl Id: CHEMBL5287428

Max Phase: Preclinical

Molecular Formula: C24H29N9O2

Molecular Weight: 475.56

Names and Identifiers

Canonical SMILES:  CN(c1nc(-c2cnc(N)nc2)nc(N2CCOCC2)n1)C1CCN(C(=O)c2ccccc2)CC1

Standard InChI:  InChI=1S/C24H29N9O2/c1-31(19-7-9-32(10-8-19)21(34)17-5-3-2-4-6-17)23-28-20(18-15-26-22(25)27-16-18)29-24(30-23)33-11-13-35-14-12-33/h2-6,15-16,19H,7-14H2,1H3,(H2,25,26,27)

Standard InChI Key:  OLZZLZAVQDAWFH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5287428

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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: 475.56

Molecular Weight (Monoisotopic): 475.2444

AlogP: 1.49

#Rotatable Bonds: 5

Polar Surface Area: 126.49

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.88

CX LogP: 2.47

CX LogD: 2.46

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.58

Np Likeness Score: -1.49

References

1. Sun D, Zhao Y, Zhang S, Zhang L, Liu B, Ouyang L..  (2020)  Dual-target kinase drug design: Current strategies and future directions in cancer therapy.,  188  [PMID:31931340] [10.1016/j.ejmech.2019.112025]

Source

Source(1):

• Scientific Literature