9-(6-(pyrrolidin-1-yl)pyridin-3-yl)-1-(3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one

ID: ALA4533872

PubChem CID: 155249687

Max Phase: Preclinical

Molecular Formula: C28H21F3N4O

Molecular Weight: 486.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1ccc2cnc3ccc(-c4ccc(N5CCCC5)nc4)cc3c2n1-c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C28H21F3N4O/c29-28(30,31)21-4-3-5-22(15-21)35-26(36)11-8-20-17-32-24-9-6-18(14-23(24)27(20)35)19-7-10-25(33-16-19)34-12-1-2-13-34/h3-11,14-17H,1-2,12-13H2

Standard InChI Key:  BTUXMCBWFVNMFR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4533872

   ---

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: 486.50

Molecular Weight (Monoisotopic): 486.1667

AlogP: 6.22

#Rotatable Bonds: 3

Polar Surface Area: 51.02

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.95

CX LogP: 5.69

CX LogD: 5.68

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: -1.49

References

1. Hao T, Li Y, Fan S, Li W, Wang S, Li S, Cao R, Zhong W..  (2019)  Design, synthesis and pharmacological evaluation of a novel mTOR-targeted anti-EV71 agent.,  175  [PMID:31082764] [10.1016/j.ejmech.2019.04.048]

Source

Source(1):

• Scientific Literature