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ID: ALA4555821
Max Phase: Preclinical
Molecular Formula: C26H30N4O3
Molecular Weight: 446.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(N(C(=O)c2c(C)noc2C)C(C(=O)NC2CCCCC2)c2ccncc2)cc1
Standard InChI: InChI=1S/C26H30N4O3/c1-17-9-11-22(12-10-17)30(26(32)23-18(2)29-33-19(23)3)24(20-13-15-27-16-14-20)25(31)28-21-7-5-4-6-8-21/h9-16,21,24H,4-8H2,1-3H3,(H,28,31)
Standard InChI Key: FVNRUONRBQPSRC-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
DU-145 51482 Activities
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HeLa 62764 Activities
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HepG2 196354 Activities
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MCF7 126967 Activities
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Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
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CHO-K1 1115 Activities
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Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Pseudomonas aeruginosa 123386 Activities
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Klebsiella pneumoniae 43867 Activities
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Acinetobacter baumannii 41033 Activities
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Mycolicibacterium fortuitum 1335 Activities
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Mycobacteroides chelonae 540 Activities
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Mycobacteroides abscessus 2066 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 446.55 | Molecular Weight (Monoisotopic): 446.2318 | AlogP: 4.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.33 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.00 | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.59 | Np Likeness Score: -1.65 |
References
| 1. Makane VB, Krishna VS, Krishna EV, Shukla M, Mahizhaveni B, Misra S, Chopra S, Sriram D, Dusthackeer VNA, Rode HB.. (2019) Synthesis and evaluation of α-aminoacyl amides as antitubercular agents effective on drug resistant tuberculosis., 164 [PMID:30654238] [10.1016/j.ejmech.2019.01.002] |
Source
Source(1):