ID: ALA4171123

Max Phase: Preclinical

Molecular Formula: C25H22N2O6

Molecular Weight: 446.46

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H22N2O6/c1-4-10-31-22(28)14-20-19-13-16(17-8-9-27-18(12-17)15-30-3)6-7-21(19)33-24(26)23(20)25(29)32-11-5-2/h1-2,6-9,12-13,20H,10-11,14-15,26H2,3H3

Standard InChI Key:  MLNWNYFKJFVNLK-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): 446.1478

AlogP: 2.28

#Rotatable Bonds: 8

Polar Surface Area: 109.97

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.84

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.49

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