ID: ALA4468208

Max Phase: Preclinical

Molecular Formula: C24H23N3O3

Molecular Weight: 401.47

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(Cn2cnc3c(cc(N4CCOCC4)c4ccccc43)c2=O)cc1

Standard InChI:  InChI=1S/C24H23N3O3/c1-29-18-8-6-17(7-9-18)15-27-16-25-23-20-5-3-2-4-19(20)22(14-21(23)24(27)28)26-10-12-30-13-11-26/h2-9,14,16H,10-13,15H2,1H3

Standard InChI Key:  RZCQMGPRXLQJIE-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: 401.47

Molecular Weight (Monoisotopic): 401.1739

AlogP: 3.44

#Rotatable Bonds: 4

Polar Surface Area: 56.59

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.84

CX LogP: 3.39

CX LogD: 3.38

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -1.07

References

1. Arshad F, Khan MF, Akhtar W, Alam MM, Nainwal LM, Kaushik SK, Akhter M, Parvez S, Hasan SM, Shaquiquzzaman M..  (2019)  Revealing quinquennial anticancer journey of morpholine: A SAR based review.,  167  [PMID:30776694] [10.1016/j.ejmech.2019.02.015]

Source

Source(1):

• Scientific Literature