ID: ALA4291515

Max Phase: Preclinical

Molecular Formula: C24H22N4O5

Molecular Weight: 446.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)c1ccc2cc(C(=O)Nc3c(C(=O)O)cnn3-c3ccccc3)c(=O)oc2c1

Standard InChI:  InChI=1S/C24H22N4O5/c1-3-27(4-2)17-11-10-15-12-18(24(32)33-20(15)13-17)22(29)26-21-19(23(30)31)14-25-28(21)16-8-6-5-7-9-16/h5-14H,3-4H2,1-2H3,(H,26,29)(H,30,31)

Standard InChI Key:  WIEMZLCZCOQTAR-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: 446.46

Molecular Weight (Monoisotopic): 446.1590

AlogP: 3.78

#Rotatable Bonds: 7

Polar Surface Area: 117.67

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.51

CX Basic pKa: 4.27

CX LogP: 3.20

CX LogD: 0.78

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -1.34

References

1. Liu H, Ren ZL, Wang W, Gong JX, Chu MJ, Ma QW, Wang JC, Lv XH..  (2018)  Novel coumarin-pyrazole carboxamide derivatives as potential topoisomerase II inhibitors: Design, synthesis and antibacterial activity.,  157  [PMID:30075404] [10.1016/j.ejmech.2018.07.059]

Source

Source(1):

• Scientific Literature