ID: ALA4435702

Max Phase: Preclinical

Molecular Formula: C18H18N2O4

Molecular Weight: 326.35

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-c2[nH]nc(C)c2-c2ccc(OC)c(O)c2)c(O)c1

Standard InChI:  InChI=1S/C18H18N2O4/c1-10-17(11-4-7-16(24-3)15(22)8-11)18(20-19-10)13-6-5-12(23-2)9-14(13)21/h4-9,21-22H,1-3H3,(H,19,20)

Standard InChI Key:  ZKESAULVFZTLNU-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: 326.35

Molecular Weight (Monoisotopic): 326.1267

AlogP: 3.48

#Rotatable Bonds: 4

Polar Surface Area: 87.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.84

CX Basic pKa: 3.07

CX LogP: 2.70

CX LogD: 2.69

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: 0.02

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