ID: ALA4172352

Max Phase: Preclinical

Molecular Formula: C25H21N3O7

Molecular Weight: 475.46

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H21N3O7/c1-3-9-33-22(31)13-18-17-11-15(16-7-8-27-20(12-16)28-21(30)14-29)5-6-19(17)35-24(26)23(18)25(32)34-10-4-2/h1-2,5-8,11-12,18,29H,9-10,13-14,26H2,(H,27,28,30)

Standard InChI Key:  FHWFDFKNPPZHOA-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: 475.46

Molecular Weight (Monoisotopic): 475.1380

AlogP: 1.07

#Rotatable Bonds: 8

Polar Surface Area: 150.07

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.59

CX Basic pKa: 4.10

CX LogP: 1.23

CX LogD: 1.22

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.38

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