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

ID: ALA4780286

Chembl Id: CHEMBL4780286

PubChem CID: 117779877

Max Phase: Preclinical

Molecular Formula: C20H18N4O

Molecular Weight: 330.39

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H18N4O/c25-12-18(15-9-5-2-6-10-15)24-20-16-11-17(14-7-3-1-4-8-14)23-19(16)21-13-22-20/h1-11,13,18,25H,12H2,(H2,21,22,23,24)/t18-/m1/s1

Standard InChI Key:  HGYWFXIFINVXSA-GOSISDBHSA-N

Alternative Forms

1. Parent:

   

   ALA4780286

   (2S)-2-phenyl-2-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethanol

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: 330.39

Molecular Weight (Monoisotopic): 330.1481

AlogP: 3.77

#Rotatable Bonds: 5

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: 6.37

CX LogP: 3.24

CX LogD: 3.21

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.52

Np Likeness Score: -0.53

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