ID: ALA4173491

Max Phase: Preclinical

Molecular Formula: C25H23N3O5

Molecular Weight: 445.48

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H23N3O5/c1-5-11-31-22(29)15-19-18-13-16(17-9-10-27-21(14-17)28(3)4)7-8-20(18)33-24(26)23(19)25(30)32-12-6-2/h1-2,7-10,13-14,19H,11-12,15,26H2,3-4H3

Standard InChI Key:  MBPADZLRXSZUQW-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: 445.48

Molecular Weight (Monoisotopic): 445.1638

AlogP: 2.20

#Rotatable Bonds: 7

Polar Surface Area: 103.98

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: 6.55

CX LogP: 2.91

CX LogD: 2.86

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.51

Np Likeness Score: -0.60

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