2-((4-((4-((3-chlorophenyl)amino)quinazolin-6-yl)carbamoyl)benzyl)(methyl)amino)ethyl 6-((1-(tert-butyl)-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)carbamoyl)nicotinate

ID: ALA5277101

Chembl Id: CHEMBL5277101

Max Phase: Preclinical

Molecular Formula: C47H41Cl2N11O4

Molecular Weight: 894.82

Names and Identifiers

Canonical SMILES:  CN(CCOC(=O)c1ccc(C(=O)Nc2ncnc3c2c(-c2ccc(Cl)cc2)nn3C(C)(C)C)nc1)Cc1ccc(C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1

Standard InChI:  InChI=1S/C47H41Cl2N11O4/c1-47(2,3)60-43-39(40(58-60)29-12-15-32(48)16-13-29)42(53-27-54-43)57-45(62)38-18-14-31(24-50-38)46(63)64-21-20-59(4)25-28-8-10-30(11-9-28)44(61)56-35-17-19-37-36(23-35)41(52-26-51-37)55-34-7-5-6-33(49)22-34/h5-19,22-24,26-27H,20-21,25H2,1-4H3,(H,56,61)(H,51,52,55)(H,53,54,57,62)

Standard InChI Key:  YGWICYDRLXJFOI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5277101

   ---

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: 894.82

Molecular Weight (Monoisotopic): 893.2720

AlogP: 9.43

#Rotatable Bonds: 13

Polar Surface Area: 182.04

Molecular Species: NEUTRAL

HBA: 13

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 7.70

CX LogP: 9.34

CX LogD: 8.86

Aromatic Rings: 8

Heavy Atoms: 64

QED Weighted: 0.09

Np Likeness Score: -1.41

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