ID: ALA4448276

Max Phase: Preclinical

Molecular Formula: C21H24N2O2

Molecular Weight: 336.44

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C(=O)Nc1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1

Standard InChI:  InChI=1S/C21H24N2O2/c1-13(2)19(24)22-16-10-11-18-17(12-16)23-20(25-18)14-6-8-15(9-7-14)21(3,4)5/h6-13H,1-5H3,(H,22,24)

Standard InChI Key:  VYHZLAWJLRYFIB-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: 336.44

Molecular Weight (Monoisotopic): 336.1838

AlogP: 5.39

#Rotatable Bonds: 3

Polar Surface Area: 55.13

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.50

CX Basic pKa: 0.17

CX LogP: 5.37

CX LogD: 5.37

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -1.63

References

1. Ling T, Maier J, Das S, Budhraja A, Bassett R, Potts MB, Shelat A, Rankovic Z, Opferman JT, Rivas F..  (2019)  Identification of substituted 5-membered heterocyclic compounds as potential anti-leukemic agents.,  164  [PMID:30611980] [10.1016/j.ejmech.2018.12.059]

Source

Source(1):

• Scientific Literature