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N2-Benzyl-N4-(3-ethynylphenyl)-6,7-dimethoxyquinazoline-2,4-diamine ID: ALA2148041
PubChem CID: 71449338
Max Phase: Preclinical
Molecular Formula: C25H22N4O2
Molecular Weight: 410.48
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: C#Cc1cccc(Nc2nc(NCc3ccccc3)nc3cc(OC)c(OC)cc23)c1
Standard InChI: InChI=1S/C25H22N4O2/c1-4-17-11-8-12-19(13-17)27-24-20-14-22(30-2)23(31-3)15-21(20)28-25(29-24)26-16-18-9-6-5-7-10-18/h1,5-15H,16H2,2-3H3,(H2,26,27,28,29)
Standard InChI Key: GLNOFHHGOQCQNQ-UHFFFAOYSA-N
Molfile:
RDKit 2D
31 34 0 0 0 0 0 0 0 0999 V2000
8.0836 -22.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7972 -23.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5101 -22.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5073 -22.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7858 -21.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0759 -22.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9214 -20.8301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6369 -20.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6321 -19.5845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9158 -19.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3533 -20.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9114 -18.3516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6241 -17.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3402 -18.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0524 -17.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0485 -17.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3263 -16.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6171 -17.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2056 -20.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2041 -19.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4900 -19.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7770 -19.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7825 -20.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4972 -20.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0601 -19.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0561 -18.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0705 -20.8448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3527 -20.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7703 -18.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4871 -18.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3565 -21.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5 6 2 0
6 1 1 0
1 2 2 0
3 4 2 0
4 5 1 0
19 7 1 0
14 15 1 0
15 16 2 0
7 8 2 0
16 17 1 0
17 18 2 0
18 13 1 0
8 9 1 0
19 20 1 0
9 10 2 0
20 21 2 0
10 20 1 0
21 22 1 0
22 23 2 0
8 11 1 0
23 24 1 0
24 19 2 0
22 25 1 0
10 12 1 0
25 26 1 0
23 27 1 0
12 13 1 0
27 28 1 0
13 14 2 0
29 30 3 0
15 29 1 0
2 3 1 0
11 31 1 0
31 6 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 410.48Molecular Weight (Monoisotopic): 410.1743AlogP: 4.98#Rotatable Bonds: 7Polar Surface Area: 68.30Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 6.42CX LogP: 5.17CX LogD: 5.13Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.42Np Likeness Score: -1.25
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 ]