ID: ALA4168985

Max Phase: Preclinical

Molecular Formula: C27H23N3O7

Molecular Weight: 501.50

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C27H23N3O7/c1-5-11-35-24(33)15-21-20-13-18(19-9-10-29-23(14-19)30(16(3)31)17(4)32)7-8-22(20)37-26(28)25(21)27(34)36-12-6-2/h1-2,7-10,13-14,21H,11-12,15,28H2,3-4H3

Standard InChI Key:  CWBRALMXCMJUPW-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: 501.50

Molecular Weight (Monoisotopic): 501.1536

AlogP: 2.04

#Rotatable Bonds: 7

Polar Surface Area: 138.12

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.64

CX LogP: 1.67

CX LogD: 1.67

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.45

Np Likeness Score: -0.38

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