N-(5-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamido)-2-methylphenyl)cinnoline-4-carboxamide

ID: ALA4857997

PubChem CID: 164609869

Max Phase: Preclinical

Molecular Formula: C31H31F3N6O2

Molecular Weight: 576.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NC(=O)c4cnnc5ccccc45)c3)cc2C(F)(F)F)CC1

Standard InChI:  InChI=1S/C31H31F3N6O2/c1-3-39-12-14-40(15-13-39)19-22-10-9-21(16-26(22)31(32,33)34)29(41)36-23-11-8-20(2)28(17-23)37-30(42)25-18-35-38-27-7-5-4-6-24(25)27/h4-11,16-18H,3,12-15,19H2,1-2H3,(H,36,41)(H,37,42)

Standard InChI Key:  DHIYIKWBVFNUEU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4857997

   ---

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: 576.62

Molecular Weight (Monoisotopic): 576.2461

AlogP: 5.60

#Rotatable Bonds: 7

Polar Surface Area: 90.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.83

CX LogP: 4.87

CX LogD: 4.30

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.30

Np Likeness Score: -1.83

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