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ID: ALA1760431
Max Phase: Preclinical
Molecular Formula: C28H28N4O
Molecular Weight: 436.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc2c(-c3ccc(C(=O)NCCN(C)C)cc3)c3[nH]c4c(C)cccc4c3nc12
Standard InChI: InChI=1S/C28H28N4O/c1-17-7-5-9-21-23(19-11-13-20(14-12-19)28(33)29-15-16-32(3)4)27-26(30-24(17)21)22-10-6-8-18(2)25(22)31-27/h5-14,31H,15-16H2,1-4H3,(H,29,33)
Standard InChI Key: FAQPUFKBONNWDR-UHFFFAOYSA-N
Associated Targets(Human)
5637 630 Activities
RT-4 268 Activities
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A-427 643 Activities
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DAN-G 242 Activities
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MCF7 126967 Activities
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 436.56 | Molecular Weight (Monoisotopic): 436.2263 | AlogP: 5.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.02 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.92 | CX Basic pKa: 8.51 | CX LogP: 5.40 | CX LogD: 4.26 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.39 | Np Likeness Score: -0.78 |
References
| 1. Riechert-Krause F, Eick A, Grünert R, Bednarski PJ, Weisz K.. (2011) In vitro anticancer activity and evaluation of DNA duplex binding affinity of phenyl-substituted indoloquinolines., 21 (8): [PMID:21414783] [10.1016/j.bmcl.2011.02.088] |
Source
Source(1):