A_486

ID: ALA4536197

PubChem CID: 137332060

Max Phase: Preclinical

Molecular Formula: C25H24F4N4O5

Molecular Weight: 536.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)Nc1ccc2c(c1)[C@@]1(CC2)OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O

Standard InChI:  InChI=1S/C25H24F4N4O5/c1-14(25(27,28)29)32(12-15-3-6-17(26)7-4-15)20(34)13-33-21(35)24(38-23(33)37)10-9-16-5-8-18(11-19(16)24)31-22(36)30-2/h3-8,11,14H,9-10,12-13H2,1-2H3,(H2,30,31,36)/t14-,24+/m0/s1

Standard InChI Key:  MTTJOZOOUCZVHO-LFPIHBKWSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4536197

   A-486

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: 536.48

Molecular Weight (Monoisotopic): 536.1683

AlogP: 3.68

#Rotatable Bonds: 6

Polar Surface Area: 108.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.46

CX Basic pKa: ┄

CX LogP: 3.48

CX LogD: 3.48

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.55

Np Likeness Score: -1.10

References

1. SGC Frankfurt.  (2021)  Data for DCP probe A-485,  [10.6019/CHEMBL4507259]

Source

Source(1):

• Donated Chemical Probes - SGC Frankfurt