N2-[4-(4,4-difluoro-1-piperidyl)phenyl]-N4-(1H-indazol-6-yl)-5-methyl-pyrimidine-2,4-diamine

ID: ALA5206811

Chembl Id: CHEMBL5206811

PubChem CID: 156704689

Max Phase: Preclinical

Molecular Formula: C23H23F2N7

Molecular Weight: 435.48

Names and Identifiers

Canonical SMILES:  Cc1cnc(Nc2ccc(N3CCC(F)(F)CC3)cc2)nc1Nc1ccc2cn[nH]c2c1

Standard InChI:  InChI=1S/C23H23F2N7/c1-15-13-26-22(30-21(15)28-18-3-2-16-14-27-31-20(16)12-18)29-17-4-6-19(7-5-17)32-10-8-23(24,25)9-11-32/h2-7,12-14H,8-11H2,1H3,(H,27,31)(H2,26,28,29,30)

Standard InChI Key:  GZYVOINWLCLXNA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5206811

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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: 435.48

Molecular Weight (Monoisotopic): 435.1983

AlogP: 5.38

#Rotatable Bonds: 5

Polar Surface Area: 81.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.84

CX Basic pKa: 5.40

CX LogP: 5.22

CX LogD: 5.22

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.39

Np Likeness Score: -1.52

References

1. Chen X, Liu L, Liu P, Chen Y, Lin D, Yan H, Yan Q, Wang Y, Qiu Y, Fang B, Huang H, Qian J, Zhao Y, Du Z, Zhang Q, Li X, Zheng X, Liu Z..  (2022)  Discovery of Potent and Orally Bioavailable Platelet-Derived Growth Factor Receptor (PDGFR) Inhibitors for the Treatment of Osteosarcoma.,  65  (7.0): [PMID:35239349] [10.1021/acs.jmedchem.1c01732]

Source

Source(1):

• Scientific Literature