8-(4-Aminophenyl)-2-((3-methyl-4-(4-methylpiperazin-1-yl)-phenyl)amino)pteridin-7(8H)-one

ID: ALA4550647

Chembl Id: CHEMBL4550647

PubChem CID: 145360635

Max Phase: Preclinical

Molecular Formula: C24H26N8O

Molecular Weight: 442.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(Nc2ncc3ncc(=O)n(-c4ccc(N)cc4)c3n2)ccc1N1CCN(C)CC1

Standard InChI:  InChI=1S/C24H26N8O/c1-16-13-18(5-8-21(16)31-11-9-30(2)10-12-31)28-24-27-14-20-23(29-24)32(22(33)15-26-20)19-6-3-17(25)4-7-19/h3-8,13-15H,9-12,25H2,1-2H3,(H,27,28,29)

Standard InChI Key:  JMGMBDLFPSVCHG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4550647

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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: 442.53

Molecular Weight (Monoisotopic): 442.2230

AlogP: 2.56

#Rotatable Bonds: 4

Polar Surface Area: 105.20

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.86

CX LogP: 3.21

CX LogD: 2.62

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: -1.43

References

1. Sun D, Yang Y, Lyu J, Zhou W, Song W, Zhao Z, Chen Z, Xu Y, Li H..  (2016)  Discovery and Rational Design of Pteridin-7(8H)-one-Based Inhibitors Targeting FMS-like Tyrosine Kinase 3 (FLT3) and Its Mutants.,  59  (13): [PMID:27266526] [10.1021/acs.jmedchem.6b00374]

Source

Source(1):

• Scientific Literature