ID: ALA2382113

Max Phase: Preclinical

Molecular Formula: C18H17NO4

Molecular Weight: 311.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(O)ccc1/C=C/C(=O)c1ccc(NC(C)=O)cc1

Standard InChI:  InChI=1S/C18H17NO4/c1-12(20)19-15-7-3-13(4-8-15)17(22)10-6-14-5-9-16(21)11-18(14)23-2/h3-11,21H,1-2H3,(H,19,20)/b10-6+

Standard InChI Key:  KJWLHPOVTLXUQC-UXBLZVDNSA-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: 311.34

Molecular Weight (Monoisotopic): 311.1158

AlogP: 3.26

#Rotatable Bonds: 5

Polar Surface Area: 75.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.11

CX Basic pKa:

CX LogP: 2.67

CX LogD: 2.66

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: -0.18

References

1. Kim SH, Lee E, Baek KH, Kwon HB, Woo H, Lee ES, Kwon Y, Na Y..  (2013)  Chalcones, inhibitors for topoisomerase I and cathepsin B and L, as potential anti-cancer agents.,  23  (11): [PMID:23608763] [10.1016/j.bmcl.2013.03.106]

Source

Source(1):

• Scientific Literature