N-(2-methyl-5-(3-(4-methyl-1H-imidazole-1-yl)-5-(trifluoromethyl)phenyl)carbamoyl)phenyl)imidazo[1,2-b]pyridazine-3-carboxamide

ID: ALA4864873

PubChem CID: 164619604

Max Phase: Preclinical

Molecular Formula: C26H20F3N7O2

Molecular Weight: 519.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cn(-c2cc(NC(=O)c3ccc(C)c(NC(=O)c4cnc5cccnn45)c3)cc(C(F)(F)F)c2)cn1

Standard InChI:  InChI=1S/C26H20F3N7O2/c1-15-5-6-17(8-21(15)34-25(38)22-12-30-23-4-3-7-32-36(22)23)24(37)33-19-9-18(26(27,28)29)10-20(11-19)35-13-16(2)31-14-35/h3-14H,1-2H3,(H,33,37)(H,34,38)

Standard InChI Key:  ZSLSJJRZUQHHSH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4864873

   ---

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: 519.49

Molecular Weight (Monoisotopic): 519.1631

AlogP: 5.06

#Rotatable Bonds: 5

Polar Surface Area: 106.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.91

CX LogP: 4.04

CX LogD: 4.03

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: -2.19

References

1. Lee JW, Park J, Kim J, Kim J, Choi C, Min KH..  (2021)  Discovery of potent colony-stimulating factor 1 receptor inhibitors by replacement of hinge-binder moieties.,  216  [PMID:33689933] [10.1016/j.ejmech.2021.113298]

Source

Source(1):

• Scientific Literature