N-(4'-((4-(4-Acetylpiperazin-1-yl)-3-(trifluoromethyl)-phenyl)amino)-[3,6'-biquinolin]-3'-yl)acetamide

ID: ALA3781971

Chembl Id: CHEMBL3781971

PubChem CID: 127032915

Max Phase: Preclinical

Molecular Formula: C33H29F3N6O2

Molecular Weight: 598.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCN(C(C)=O)CC2)c(C(F)(F)F)c1

Standard InChI:  InChI=1S/C33H29F3N6O2/c1-20(43)39-30-19-38-29-9-7-22(24-15-23-5-3-4-6-28(23)37-18-24)16-26(29)32(30)40-25-8-10-31(27(17-25)33(34,35)36)42-13-11-41(12-14-42)21(2)44/h3-10,15-19H,11-14H2,1-2H3,(H,38,40)(H,39,43)

Standard InChI Key:  ZGSZKDYWZISGLU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3781971

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 598.63

Molecular Weight (Monoisotopic): 598.2304

AlogP: 6.84

#Rotatable Bonds: 5

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: 13.33

CX Basic pKa: 6.49

CX LogP: 4.67

CX LogD: 4.63

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.23

Np Likeness Score: -1.31

References

1. Ma X, Qiu N, Yang B, He Q, Hu Y.  (2016)  Novel quinoline-derived mTOR inhibitors with remarkable enzymatic and cellular activities: design, synthesis and biological evaluation,  7  (2): [10.1039/C5MD00401B]

Source

Source(1):

• Scientific Literature