(R)-3-Phenyl-3-((6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)propan-1-ol

ID: ALA4786776

Chembl Id: CHEMBL4786776

PubChem CID: 162667501

Max Phase: Preclinical

Molecular Formula: C21H20N4O

Molecular Weight: 344.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  OCC[C@@H](Nc1ncnc2[nH]c(-c3ccccc3)cc12)c1ccccc1

Standard InChI:  InChI=1S/C21H20N4O/c26-12-11-18(15-7-3-1-4-8-15)24-20-17-13-19(16-9-5-2-6-10-16)25-21(17)23-14-22-20/h1-10,13-14,18,26H,11-12H2,(H2,22,23,24,25)/t18-/m1/s1

Standard InChI Key:  VFWLWDWLLFXUHQ-GOSISDBHSA-N

Alternative Forms

1. Parent:

   

   ALA4786776

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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: 344.42

Molecular Weight (Monoisotopic): 344.1637

AlogP: 4.16

#Rotatable Bonds: 6

Polar Surface Area: 73.83

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.36

CX Basic pKa: 6.39

CX LogP: 3.30

CX LogD: 3.26

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.49

Np Likeness Score: -0.36

References

1. Han J,Henriksen S,Nørsett KG,Sundby E,Hoff BH.  (2016)  Balancing potency, metabolic stability and permeability in pyrrolopyrimidine-based EGFR inhibitors.,  124  [PMID:27614407] [10.1016/j.ejmech.2016.08.068]

Source

Source(1):

• Scientific Literature