N-(7-Chloro-1H-indazol-3-yl)-2-(5-(difluoromethyl)-1H-pyrazol-4-yl)-7,7-dimethyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine

ID: ALA3758739

Chembl Id: CHEMBL3758739

PubChem CID: 127028959

Max Phase: Preclinical

Molecular Formula: C19H16ClF2N7O

Molecular Weight: 431.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)OCc2c(Nc3n[nH]c4c(Cl)cccc34)nc(-c3cn[nH]c3C(F)F)nc21

Standard InChI:  InChI=1S/C19H16ClF2N7O/c1-19(2)14-10(7-30-19)17(25-16(24-14)9-6-23-27-13(9)15(21)22)26-18-8-4-3-5-11(20)12(8)28-29-18/h3-6,15H,7H2,1-2H3,(H,23,27)(H2,24,25,26,28,29)

Standard InChI Key:  SIMOEFIOKHUVBO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3758739

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 431.83

Molecular Weight (Monoisotopic): 431.1073

AlogP: 4.84

#Rotatable Bonds: 4

Polar Surface Area: 104.40

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.49

CX Basic pKa: 2.44

CX LogP: 3.86

CX LogD: 3.82

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -0.97

References

1. Hanan EJ, Baumgardner M, Bryan MC, Chen Y, Eigenbrot C, Fan P, Gu XH, La H, Malek S, Purkey HE, Schaefer G, Schmidt S, Sideris S, Yen I, Yu C, Heffron TP..  (2016)  4-Aminoindazolyl-dihydrofuro[3,4-d]pyrimidines as non-covalent inhibitors of mutant epidermal growth factor receptor tyrosine kinase.,  26  (2): [PMID:26639762] [10.1016/j.bmcl.2015.11.078]

Source

Source(1):

• Scientific Literature