ID: ALA1765713

Max Phase: Preclinical

Molecular Formula: C23H14F4N4O

Molecular Weight: 438.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)cc5C(F)(F)F)c4c3c2)cn1

Standard InChI:  InChI=1S/C23H14F4N4O/c1-30-12-15(11-29-30)13-2-5-19-17(8-13)22-14(10-28-19)3-7-21(32)31(22)20-6-4-16(24)9-18(20)23(25,26)27/h2-12H,1H3

Standard InChI Key:  QIOIARAAQRUJPM-UHFFFAOYSA-N

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

Properties

Molecular Weight: 438.38

Molecular Weight (Monoisotopic): 438.1104

AlogP: 5.10

#Rotatable Bonds: 2

Polar Surface Area: 52.71

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.37

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: -1.47

References

1. Liu Q, Wang J, Kang SA, Thoreen CC, Hur W, Ahmed T, Sabatini DM, Gray NS..  (2011)  Discovery of 9-(6-aminopyridin-3-yl)-1-(3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one (Torin2) as a potent, selective, and orally available mammalian target of rapamycin (mTOR) inhibitor for treatment of cancer.,  54  (5): [PMID:21322566] [10.1021/jm101520v]

Source

Source(1):

• Scientific Literature