ID: ALA4283591

Max Phase: Preclinical

Molecular Formula: C21H26N2O3

Molecular Weight: 354.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn(CCCCCCCCOc2ccc3ccc(=O)oc3c2)cn1

Standard InChI:  InChI=1S/C21H26N2O3/c1-17-15-23(16-22-17)12-6-4-2-3-5-7-13-25-19-10-8-18-9-11-21(24)26-20(18)14-19/h8-11,14-16H,2-7,12-13H2,1H3

Standard InChI Key:  CCMJYSXYMGGMBG-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 354.45

Molecular Weight (Monoisotopic): 354.1943

AlogP: 4.72

#Rotatable Bonds: 10

Polar Surface Area: 57.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.40

CX LogP: 4.02

CX LogD: 3.98

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.39

Np Likeness Score: -0.37

References

1. Hu Y, Shen Y, Wu X, Tu X, Wang GX..  (2018)  Synthesis and biological evaluation of coumarin derivatives containing imidazole skeleton as potential antibacterial agents.,  143  [PMID:29232586] [10.1016/j.ejmech.2017.11.100]

Source

Source(1):

• Scientific Literature