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N2-(3-(dimethylamino)propyl)-6,7-dimethoxy-N4-(1-(3-phenylpropyl)piperidin-4-yl)quinazoline-2,4-diamine ID: ALA5179091
PubChem CID: 168271245
Max Phase: Preclinical
Molecular Formula: C29H42N6O2
Molecular Weight: 506.70
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc2nc(NCCCN(C)C)nc(NC3CCN(CCCc4ccccc4)CC3)c2cc1OC
Standard InChI: InChI=1S/C29H42N6O2/c1-34(2)16-9-15-30-29-32-25-21-27(37-4)26(36-3)20-24(25)28(33-29)31-23-13-18-35(19-14-23)17-8-12-22-10-6-5-7-11-22/h5-7,10-11,20-21,23H,8-9,12-19H2,1-4H3,(H2,30,31,32,33)
Standard InChI Key: KNLMZFKJTDDDQH-UHFFFAOYSA-N
Molfile:
RDKit 2D
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-4.2842 -0.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9989 -0.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2842 -1.6544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9989 -1.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4304 0.8230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7157 1.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8573 2.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5720 2.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9989 2.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9989 1.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2885 0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5720 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
1 6 1 0
6 5 2 0
3 7 1 0
8 7 2 0
9 8 1 0
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26 27 1 0
26 28 1 0
19 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
33 32 2 0
34 33 1 0
35 34 2 0
36 35 1 0
37 36 2 0
32 37 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 506.70Molecular Weight (Monoisotopic): 506.3369AlogP: 4.52#Rotatable Bonds: 13Polar Surface Area: 74.78Molecular Species: BASEHBA: 8HBD: 2#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 9.63CX LogP: 3.89CX LogD: -0.16Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.33Np Likeness Score: -1.12
References 1. Menna M, Fiorentino F, Marrocco B, Lucidi A, Tomassi S, Cilli D, Romanenghi M, Cassandri M, Pomella S, Pezzella M, Del Bufalo D, Zeya Ansari MS, Tomašević N, Mladenović M, Viviano M, Sbardella G, Rota R, Trisciuoglio D, Minucci S, Mattevi A, Rotili D, Mai A.. (2022) Novel non-covalent LSD1 inhibitors endowed with anticancer effects in leukemia and solid tumor cellular models., 237 [PMID:35525212 ] [10.1016/j.ejmech.2022.114410 ]