6-(7-(2-((3aS,7aS)-hexahydrofuro[3,2-b]pyridin-4(2H)-yl)ethoxy)imidazo[1,2-a]pyridin-3-yl)-N-(4-(1-methyl-1H-pyrazol-4-yl)benzyl)pyrimidin-4-amine

ID: ALA4872031

PubChem CID: 159421709

Max Phase: Preclinical

Molecular Formula: C31H34N8O2

Molecular Weight: 550.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OCCN6CCC[C@@H]7OCC[C@@H]76)ccn45)ncn3)cc2)cn1

Standard InChI:  InChI=1S/C31H34N8O2/c1-37-20-24(18-36-37)23-6-4-22(5-7-23)17-32-30-16-26(34-21-35-30)28-19-33-31-15-25(8-11-39(28)31)40-14-12-38-10-2-3-29-27(38)9-13-41-29/h4-8,11,15-16,18-21,27,29H,2-3,9-10,12-14,17H2,1H3,(H,32,34,35)/t27-,29-/m0/s1

Standard InChI Key:  LPVPQEXAFSGDOJ-YTMVLYRLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4872031

   ---

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: 550.67

Molecular Weight (Monoisotopic): 550.2805

AlogP: 4.44

#Rotatable Bonds: 9

Polar Surface Area: 94.63

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.30

CX LogP: 2.88

CX LogD: 1.94

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.29

Np Likeness Score: -1.33

References

1. Abdel-Magid AF..  (2021)  The Potential of c-KIT Kinase inhibitors in Cancer Treatment.,  12  (8.0): [PMID:34413937] [10.1021/acsmedchemlett.1c00332]

Source

Source(1):

• Scientific Literature