ID: ALA4170045

Max Phase: Preclinical

Molecular Formula: C24H21N3O5

Molecular Weight: 431.45

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H21N3O5/c1-4-10-30-21(28)14-18-17-12-15(16-8-9-27-20(13-16)26-3)6-7-19(17)32-23(25)22(18)24(29)31-11-5-2/h1-2,6-9,12-13,18H,10-11,14,25H2,3H3,(H,26,27)

Standard InChI Key:  SGPRRKBDEKPRHL-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: 431.45

Molecular Weight (Monoisotopic): 431.1481

AlogP: 2.18

#Rotatable Bonds: 7

Polar Surface Area: 112.77

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.71

CX LogP: 2.28

CX LogD: 2.20

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: -0.43

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