ID: ALA4170701

Max Phase: Preclinical

Molecular Formula: C23H19N3O5

Molecular Weight: 417.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCOC(=O)CC1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3cncc(N)c3)cc21

Standard InChI:  InChI=1S/C23H19N3O5/c1-3-7-29-20(27)11-18-17-10-14(15-9-16(24)13-26-12-15)5-6-19(17)31-22(25)21(18)23(28)30-8-4-2/h1-2,5-6,9-10,12-13,18H,7-8,11,24-25H2

Standard InChI Key:  WDLZRMDUPKYHGU-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: 417.42

Molecular Weight (Monoisotopic): 417.1325

AlogP: 1.72

#Rotatable Bonds: 6

Polar Surface Area: 126.76

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.35

CX LogP: 1.38

CX LogD: 1.38

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -0.49

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