N4-Cyclopropyl-N2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

ID: ALA4799009

Chembl Id: CHEMBL4799009

PubChem CID: 118908110

Max Phase: Preclinical

Molecular Formula: C16H15F3N4O2

Molecular Weight: 352.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cnc(Nc2ccc3c(c2)OCCO3)nc1NC1CC1

Standard InChI:  InChI=1S/C16H15F3N4O2/c17-16(18,19)11-8-20-15(23-14(11)21-9-1-2-9)22-10-3-4-12-13(7-10)25-6-5-24-12/h3-4,7-9H,1-2,5-6H2,(H2,20,21,22,23)

Standard InChI Key:  PIXMXXAIRNOCBS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4799009

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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: 352.32

Molecular Weight (Monoisotopic): 352.1147

AlogP: 3.58

#Rotatable Bonds: 4

Polar Surface Area: 68.30

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.94

CX Basic pKa: 4.31

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.88

Np Likeness Score: -1.43

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