N4-(3-Ethynylphenyl)-6,7-dimethoxy-N2-(4-phenoxyphenyl)quinazoline-2,4-diamine

ID: ALA2148038

Chembl Id: CHEMBL2148038

PubChem CID: 71451151

Max Phase: Preclinical

Molecular Formula: C30H24N4O3

Molecular Weight: 488.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#Cc1cccc(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)nc3cc(OC)c(OC)cc23)c1

Standard InChI:  InChI=1S/C30H24N4O3/c1-4-20-9-8-10-22(17-20)31-29-25-18-27(35-2)28(36-3)19-26(25)33-30(34-29)32-21-13-15-24(16-14-21)37-23-11-6-5-7-12-23/h1,5-19H,2-3H3,(H2,31,32,33,34)

Standard InChI Key:  UESUTKPLJQKPRL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2148038

   PP2A Cancerous-IN-1

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

Calculated Properties

Molecular Weight: 488.55

Molecular Weight (Monoisotopic): 488.1848

AlogP: 6.91

#Rotatable Bonds: 8

Polar Surface Area: 77.53

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.92

CX LogP: 6.91

CX LogD: 6.91

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: -1.13

References

1. Chen KF, Pao KC, Su JC, Chou YC, Liu CY, Chen HJ, Huang JW, Kim I, Shiau CW..  (2012)  Development of erlotinib derivatives as CIP2A-ablating agents independent of EGFR activity.,  20  (20): [PMID:22980218] [10.1016/j.bmc.2012.08.039]

2. Liao M, Zhang J, Wang G, Wang L, Liu J, Ouyang L, Liu B..  (2021)  Small-Molecule Drug Discovery in Triple Negative Breast Cancer: Current Situation and Future Directions.,  64  (5.0): [PMID:33650861] [10.1021/acs.jmedchem.0c01180]

Source

Source(1):

• Scientific Literature