N4-(1H-indazol-6-yl)-5-methyl-N2-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine

ID: ALA5177453

Chembl Id: CHEMBL5177453

PubChem CID: 156704705

Max Phase: Preclinical

Molecular Formula: C22H24N8

Molecular Weight: 400.49

Names and Identifiers

Canonical SMILES:  Cc1cnc(Nc2ccc(N3CCNCC3)cc2)nc1Nc1ccc2cn[nH]c2c1

Standard InChI:  InChI=1S/C22H24N8/c1-15-13-24-22(27-17-4-6-19(7-5-17)30-10-8-23-9-11-30)28-21(15)26-18-3-2-16-14-25-29-20(16)12-18/h2-7,12-14,23H,8-11H2,1H3,(H,25,29)(H2,24,26,27,28)

Standard InChI Key:  ZECGOWQXESMVBI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5177453

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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: 400.49

Molecular Weight (Monoisotopic): 400.2124

AlogP: 3.56

#Rotatable Bonds: 5

Polar Surface Area: 93.79

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.84

CX Basic pKa: 8.91

CX LogP: 3.61

CX LogD: 2.09

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -1.61

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