ID: ALA4800057

Max Phase: Preclinical

Molecular Formula: C15H12F3N5O

Molecular Weight: 335.29

Molecule Type: Unknown

Representations

Canonical SMILES:  FC(F)(F)c1cnc(Nc2ccc3ncoc3c2)nc1NC1CC1

Standard InChI:  InChI=1S/C15H12F3N5O/c16-15(17,18)10-6-19-14(23-13(10)21-8-1-2-8)22-9-3-4-11-12(5-9)24-7-20-11/h3-8H,1-2H2,(H2,19,21,22,23)

Standard InChI Key:  ZMGUVTBINPLWRA-UHFFFAOYSA-N

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

Properties

Molecular Weight: 335.29

Molecular Weight (Monoisotopic): 335.0994

AlogP: 3.95

#Rotatable Bonds: 4

Polar Surface Area: 75.87

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.33

CX Basic pKa: 3.99

CX LogP: 2.93

CX LogD: 2.93

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -1.34

References

1. Ren H,Bakas NA,Vamos M,Chaikuad A,Limpert AS,Wimer CD,Brun SN,Lambert LJ,Tautz L,Celeridad M,Sheffler DJ,Knapp S,Shaw RJ,Cosford NDP.  (2020)  Design, Synthesis, and Characterization of an Orally Active Dual-Specific ULK1/2 Autophagy Inhibitor that Synergizes with the PARP Inhibitor Olaparib for the Treatment of Triple-Negative Breast Cancer.,  63  (23): [PMID:33200929] [10.1021/acs.jmedchem.0c00873]

Source

Source(1):

• Scientific Literature