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ID: ALA4203015
PubChem CID: 141482990
Max Phase: Preclinical
Molecular Formula: C25H26N6O
Molecular Weight: 426.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)Cc4ccccc4)cc3)ccc2n1
Standard InChI: InChI=1S/C25H26N6O/c26-24-21-15-20(10-11-22(21)30-25(27)31-24)29-16-19-8-6-17(7-9-19)12-13-28-23(32)14-18-4-2-1-3-5-18/h1-11,15,29H,12-14,16H2,(H,28,32)(H4,26,27,30,31)
Standard InChI Key: MSTXQGIZXLHRTL-UHFFFAOYSA-N
Molfile:
RDKit 2D 32 35 0 0 0 0 0 0 0 0999 V2000 16.7758 -8.9726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7746 -9.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4827 -10.2011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4809 -8.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1895 -8.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1903 -9.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8988 -10.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6071 -9.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6023 -8.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8932 -8.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4784 -7.7465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0666 -10.2001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3075 -8.5492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0177 -8.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7229 -8.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4309 -8.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1356 -8.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1310 -7.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4159 -7.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7141 -7.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8357 -7.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5464 -7.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2511 -7.2937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9618 -7.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6665 -7.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9679 -8.5142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3772 -7.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3792 -8.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0891 -8.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7947 -8.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7860 -7.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0756 -7.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 6 2 0 5 4 2 0 4 1 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 4 11 1 0 2 12 1 0 9 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 2 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 M END
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Molecular Weight: 426.52 | Molecular Weight (Monoisotopic): 426.2168 | AlogP: 3.31 | #Rotatable Bonds: 8 |
Polar Surface Area: 118.95 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: ┄ | CX Basic pKa: 7.41 | CX LogP: 3.31 | CX LogD: 3.00 |
Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.34 | Np Likeness Score: -1.10 |
1. Chen W, Huang Z, Wang W, Mao F, Guan L, Tang Y, Jiang H, Li J, Huang J, Jiang L, Zhu J.. (2017) Discovery of new antimalarial agents: Second-generation dual inhibitors against FP-2 and PfDHFR via fragments assembely., 25 (24): [PMID:29111368] [10.1016/j.bmc.2017.10.017] |
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