N-[3-(6-Phenyl-4-{[(1R)-1-phenylethyl]amino}furo[2,3-d]-pyrimidin-5-yl)phenyl]prop-2-enamide

ID: ALA4514452

PubChem CID: 59322732

Max Phase: Preclinical

Molecular Formula: C29H24N4O2

Molecular Weight: 460.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](C)c4ccccc4)c23)c1

Standard InChI:  InChI=1S/C29H24N4O2/c1-3-24(34)33-23-16-10-15-22(17-23)25-26-28(32-19(2)20-11-6-4-7-12-20)30-18-31-29(26)35-27(25)21-13-8-5-9-14-21/h3-19H,1H2,2H3,(H,33,34)(H,30,31,32)/t19-/m1/s1

Standard InChI Key:  GRLBXHULTTZEJM-LJQANCHMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4514452

   N-[3-[6-phenyl-4-[[(1R)-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 460.54

Molecular Weight (Monoisotopic): 460.1899

AlogP: 6.85

#Rotatable Bonds: 7

Polar Surface Area: 80.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.03

CX LogP: 5.99

CX LogD: 5.99

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: -0.78

References

1. Lin SY, Chang Hsu Y, Peng YH, Ke YY, Lin WH, Sun HY, Shiao HY, Kuo FM, Chen PY, Lien TW, Chen CH, Chu CY, Wang SY, Yeh KC, Chen CP, Hsu TA, Wu SY, Yeh TK, Chen CT, Hsieh HP..  (2019)  Discovery of a Furanopyrimidine-Based Epidermal Growth Factor Receptor Inhibitor (DBPR112) as a Clinical Candidate for the Treatment of Non-Small Cell Lung Cancer.,  62  (22): [PMID:31560541] [10.1021/acs.jmedchem.9b00722]

Source

Source(1):

• Scientific Literature