ID: ALA4459433

Max Phase: Preclinical

Molecular Formula: C18H20N4O

Molecular Weight: 308.39

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN(CC)c1ccc(-n2cnnc2-c2cccc(O)c2)cc1

Standard InChI:  InChI=1S/C18H20N4O/c1-3-21(4-2)15-8-10-16(11-9-15)22-13-19-20-18(22)14-6-5-7-17(23)12-14/h5-13,23H,3-4H2,1-2H3

Standard InChI Key:  HJBIWOOWLDZENX-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: 308.39

Molecular Weight (Monoisotopic): 308.1637

AlogP: 3.49

#Rotatable Bonds: 5

Polar Surface Area: 54.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.45

CX Basic pKa: 6.66

CX LogP: 3.32

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.78

Np Likeness Score: -1.42

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