1-(4-aminophenyl)-7-((5-(4-isopropylpiperazin-1-yl)-4-methylpyridin-2-yl)amino)pyrido[3,4-b]pyrazin-2(1H)-one

ID: ALA5271605

Chembl Id: CHEMBL5271605

Max Phase: Preclinical

Molecular Formula: C26H30N8O

Molecular Weight: 470.58

Names and Identifiers

Canonical SMILES:  Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1N1CCN(C(C)C)CC1

Standard InChI:  InChI=1S/C26H30N8O/c1-17(2)32-8-10-33(11-9-32)23-15-30-24(12-18(23)3)31-25-13-22-21(14-29-25)28-16-26(35)34(22)20-6-4-19(27)5-7-20/h4-7,12-17H,8-11,27H2,1-3H3,(H,29,30,31)

Standard InChI Key:  QMOGUJRFFQFGOR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271605

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 470.58

Molecular Weight (Monoisotopic): 470.2543

AlogP: 3.34

#Rotatable Bonds: 5

Polar Surface Area: 105.20

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.10

CX LogP: 3.39

CX LogD: 2.61

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -1.12

References

1. Sun M, Wang C, Wang P, Ye Q, Zhou Y, Li J, Liu T..  (2023)  Design, synthesis, and evaluation of pyrido.[3,4-b]pyrazin-2(1H)-one derivatives as potent FLT3 inhibitors.,  79  [PMID:36638621] [10.1016/j.bmc.2023.117155]

Source

Source(1):

• Scientific Literature