(S)-2-((6-(4-(((2-(Dimethylamino)ethyl)amino)methyl)-3-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-phenylethan-1-ol

ID: ALA4748367

Chembl Id: CHEMBL4748367

PubChem CID: 162650080

Max Phase: Preclinical

Molecular Formula: C25H29FN6O

Molecular Weight: 448.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCNCc1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)cc1F

Standard InChI:  InChI=1S/C25H29FN6O/c1-32(2)11-10-27-14-19-9-8-18(12-21(19)26)22-13-20-24(30-22)28-16-29-25(20)31-23(15-33)17-6-4-3-5-7-17/h3-9,12-13,16,23,27,33H,10-11,14-15H2,1-2H3,(H2,28,29,30,31)/t23-/m1/s1

Standard InChI Key:  GGQZFLJRNIIHJT-HSZRJFAPSA-N

Alternative Forms

1. Parent:

   

   ALA4748367

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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: 448.55

Molecular Weight (Monoisotopic): 448.2387

AlogP: 3.56

#Rotatable Bonds: 10

Polar Surface Area: 89.10

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.30

CX Basic pKa: 8.55

CX LogP: 2.96

CX LogD: 1.73

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.28

Np Likeness Score: -1.06

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