ID: ALA4174126

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(-c3cncc(C)c3)cc21

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

Standard InChI Key:  SYHPEAVSLQOFMY-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: 5.24

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.57

Np Likeness Score: -0.56

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