ID: ALA4167750

Max Phase: Preclinical

Molecular Formula: C24H20N2O5

Molecular Weight: 416.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCOC(=O)CC1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3ccnc(C)c3)cc21

Standard InChI:  InChI=1S/C24H20N2O5/c1-4-10-29-21(27)14-19-18-13-16(17-8-9-26-15(3)12-17)6-7-20(18)31-23(25)22(19)24(28)30-11-5-2/h1-2,6-9,12-13,19H,10-11,14,25H2,3H3

Standard InChI Key:  HLNKVUKTJMCVKX-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: 416.43

Molecular Weight (Monoisotopic): 416.1372

AlogP: 2.45

#Rotatable Bonds: 6

Polar Surface Area: 100.74

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.85

CX LogP: 2.34

CX LogD: 2.33

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.57

Np Likeness Score: -0.44

References

1. Bian T, Chandagirikoppal Vijendra K, Wang Y, Meacham A, Hati S, Cogle CR, Sun H, Xing C..  (2018)  Exploring the Structure-Activity Relationship and Mechanism of a Chromene Scaffold (CXL Series) for Its Selective Antiproliferative Activity toward Multidrug-Resistant Cancer Cells.,  61  (15): [PMID:29995404] [10.1021/acs.jmedchem.8b00813]

Source

Source(1):

• Scientific Literature