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ID: ALA3422783
Max Phase: Preclinical
Molecular Formula: C24H19N7O3
Molecular Weight: 453.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](c3nc4ccccc4c4c3[nH]c3ccccc34)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C24H19N7O3/c1-12-11-31(24(33)28-23(12)32)18-10-17(29-30-25)22(34-18)21-20-19(13-6-2-4-8-15(13)26-20)14-7-3-5-9-16(14)27-21/h2-9,11,17-18,22,26H,10H2,1H3,(H,28,32,33)/t17-,18+,22-/m0/s1
Standard InChI Key: CYPYTNLHSLPXKF-SVMVAKDDSA-N
Associated Targets(Human)
A549 127892 Activities
DU-145 51482 Activities
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MCF7 126967 Activities
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HeLa 62764 Activities
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Associated Targets(non-human)
Mycobacterium sp. 32 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: 453.46 | Molecular Weight (Monoisotopic): 453.1549 | AlogP: 4.37 | #Rotatable Bonds: 3 |
| Polar Surface Area: 141.53 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.96 | CX Basic pKa: 0.78 | CX LogP: 3.62 | CX LogD: 3.51 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.24 | Np Likeness Score: 0.31 |
References
| 1. Srihari P, Padmabhavani B, Ramesh S, Bharath Kumar Y, Singh A, Ummanni R.. (2015) PMA-SiO2 catalyzed synthesis of indolo[2,3-c]quinolines as potent anti cancer agents., 25 (11): [PMID:25933593] [10.1016/j.bmcl.2015.04.018] |
Source
Source(1):