6-((4-(Cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)-3,4-dihydronaphthalen-1(2H)-one

ID: ALA4796600

Chembl Id: CHEMBL4796600

PubChem CID: 118905513

Max Phase: Preclinical

Molecular Formula: C18H17F3N4O

Molecular Weight: 362.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCCc2cc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)ccc21

Standard InChI:  InChI=1S/C18H17F3N4O/c19-18(20,21)14-9-22-17(25-16(14)23-11-4-5-11)24-12-6-7-13-10(8-12)2-1-3-15(13)26/h6-9,11H,1-5H2,(H2,22,23,24,25)

Standard InChI Key:  HIOBLQHVJVYBER-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4796600

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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: 362.36

Molecular Weight (Monoisotopic): 362.1354

AlogP: 4.33

#Rotatable Bonds: 4

Polar Surface Area: 66.91

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.46

CX Basic pKa: 4.03

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.85

Np Likeness Score: -1.15

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