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6-(Isoquinolin-4-yl)-4-(4-cyanomethyl)phenylaminoquinazoline ID: ALA3974237
PubChem CID: 91864650
Max Phase: Preclinical
Molecular Formula: C25H17N5
Molecular Weight: 387.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: N#CCc1ccc(Nc2ncnc3ccc(-c4cncc5ccccc45)cc23)cc1
Standard InChI: InChI=1S/C25H17N5/c26-12-11-17-5-8-20(9-6-17)30-25-22-13-18(7-10-24(22)28-16-29-25)23-15-27-14-19-3-1-2-4-21(19)23/h1-10,13-16H,11H2,(H,28,29,30)
Standard InChI Key: GBEIPTCMHPLAQL-UHFFFAOYSA-N
Molfile:
RDKit 2D
30 34 0 0 0 0 0 0 0 0999 V2000
10.1000 -9.5520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8091 -9.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8091 -8.3262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1000 -7.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3909 -8.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6859 -7.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9768 -8.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9768 -9.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6859 -9.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3909 -9.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1000 -7.1004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8091 -6.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5182 -7.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2231 -6.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2231 -5.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5182 -5.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8091 -5.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9322 -5.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6372 -5.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3463 -6.2832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8537 -7.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8537 -7.9176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5628 -8.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2719 -7.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2719 -7.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9768 -6.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9768 -5.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2719 -5.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5628 -5.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5628 -6.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
1 10 2 0
5 10 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
12 17 2 0
11 12 1 0
19 20 3 0
18 19 1 0
15 18 1 0
4 11 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
21 30 1 0
25 30 2 0
7 24 1 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 387.45Molecular Weight (Monoisotopic): 387.1484AlogP: 5.65#Rotatable Bonds: 4Polar Surface Area: 74.49Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 13.91CX Basic pKa: 4.95CX LogP: 4.57CX LogD: 4.57Aromatic Rings: 5Heavy Atoms: 30QED Weighted: 0.43Np Likeness Score: -0.98
References 1. Yadav RR, Guru SK, Joshi P, Mahajan G, Mintoo MJ, Kumar V, Bharate SS, Mondhe DM, Vishwakarma RA, Bhushan S, Bharate SB.. (2016) 6-Aryl substituted 4-(4-cyanomethyl) phenylamino quinazolines as a new class of isoform-selective PI3K-alpha inhibitors., 122 [PMID:27479483 ] [10.1016/j.ejmech.2016.07.006 ]
