(E)-2-(((2-((2-(3-(4-((3-chlorophenyl)amino)quinazolin-7-yl)triaz-2-en-1-yl)ethyl)(methyl)amino)ethyl)carbamoyl)oxy)ethyl-(2-methoxy-6-(4-oxo-4H-chromen-2-yl)phenyl)carbamate

ID: ALA5290094

Chembl Id: CHEMBL5290094

Max Phase: Preclinical

Molecular Formula: C39H38ClN9O7

Molecular Weight: 780.24

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2cc(=O)c3ccccc3o2)c1NC(=O)OCCOC(=O)NCCN(C)CCN/N=N/c1ccc2c(Nc3cccc(Cl)c3)ncnc2c1

Standard InChI:  InChI=1S/C39H38ClN9O7/c1-49(18-16-44-48-47-27-13-14-28-31(22-27)42-24-43-37(28)45-26-8-5-7-25(40)21-26)17-15-41-38(51)54-19-20-55-39(52)46-36-30(10-6-12-34(36)53-2)35-23-32(50)29-9-3-4-11-33(29)56-35/h3-14,21-24H,15-20H2,1-2H3,(H,41,51)(H,44,47)(H,46,52)(H,42,43,45)

Standard InChI Key:  AWNQITXWMILEHO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290094

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 780.24

Molecular Weight (Monoisotopic): 779.2583

AlogP: 7.30

#Rotatable Bonds: 16

Polar Surface Area: 193.90

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.91

CX Basic pKa: 7.45

CX LogP: 6.51

CX LogD: 6.18

Aromatic Rings: 6

Heavy Atoms: 56

QED Weighted: 0.04

Np Likeness Score: -0.86

References

1. Sun D, Zhao Y, Zhang S, Zhang L, Liu B, Ouyang L..  (2020)  Dual-target kinase drug design: Current strategies and future directions in cancer therapy.,  188  [PMID:31931340] [10.1016/j.ejmech.2019.112025]

Source

Source(1):

• Scientific Literature