ID: ALA4869138

Max Phase: Preclinical

Molecular Formula: C20H22F2N6

Molecular Weight: 384.43

Molecule Type: Unknown

Representations

Canonical SMILES:  C/C(=N\Nc1nc2ccccc2n1CCN1CCC(F)(F)C1)c1ccccn1

Standard InChI:  InChI=1S/C20H22F2N6/c1-15(16-6-4-5-10-23-16)25-26-19-24-17-7-2-3-8-18(17)28(19)13-12-27-11-9-20(21,22)14-27/h2-8,10H,9,11-14H2,1H3,(H,24,26)/b25-15+

Standard InChI Key:  VGIXWWLJCGSRBH-MFKUBSTISA-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: 384.43

Molecular Weight (Monoisotopic): 384.1874

AlogP: 3.61

#Rotatable Bonds: 6

Polar Surface Area: 58.34

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.55

CX Basic pKa: 5.85

CX LogP: 3.83

CX LogD: 3.78

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.52

Np Likeness Score: -1.54

References

1. Gilleran JA, Yu X, Blayney AJ, Bencivenga AF, Na B, Augeri DJ, Blanden AR, Kimball SD, Loh SN, Roberge JY, Carpizo DR..  (2021)  Benzothiazolyl and Benzoxazolyl Hydrazones Function as Zinc Metallochaperones to Reactivate Mutant p53.,  64  (4.0): [PMID:33538587] [10.1021/acs.jmedchem.0c01360]

Source

Source(1):

• Scientific Literature