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AGELINE A
ID: ALA193838
Max Phase: Preclinical
Molecular Formula: C26H40ClN5
Molecular Weight: 422.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CCC[C@H](C)[C@@]1(C)CC/C(C)=C/CC/C(C)=C/Cn1c[n+](C)c2ncnc(N)c21.[Cl-]
Standard InChI: InChI=1S/C26H40N5.ClH/c1-19(13-15-26(5)21(3)11-8-12-22(26)4)9-7-10-20(2)14-16-31-18-30(6)25-23(31)24(27)28-17-29-25;/h9,11,14,17-18,22H,7-8,10,12-13,15-16H2,1-6H3,(H2,27,28,29);1H/q+1;/p-1/b19-9+,20-14+;/t22-,26-;/m0./s1
Standard InChI Key: NGAASWSXRQKIFQ-LPMOHPDMSA-M
Associated Targets(Human)
DU-145 51482 Activities
KM-20L2 14967 Activities
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NCI-H460 60772 Activities
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SF-268 49410 Activities
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MCF7 126967 Activities
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BXPC-3 2997 Activities
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Protein-tyrosine phosphatase 1B 8528 Activities
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Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
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Aspergillus niger 16508 Activities
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Saccharomyces cerevisiae 19171 Activities
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Neisseria gonorrhoeae 1461 Activities
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Stenotrophomonas maltophilia 1743 Activities
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Enterobacter cloacae 7976 Activities
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Escherichia coli 133304 Activities
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Micrococcus luteus 7463 Activities
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Enterococcus faecalis 29875 Activities
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Streptococcus pneumoniae 31063 Activities
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Staphylococcus aureus 210822 Activities
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Candida albicans 78123 Activities
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Cryptococcus neoformans 21258 Activities
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P388 20296 Activities
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Mycolicibacterium smegmatis 8003 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: 422.64 | Molecular Weight (Monoisotopic): 422.3278 | AlogP: 5.67 | #Rotatable Bonds: 8 |
| Polar Surface Area: 60.61 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.77 | CX LogD: 1.77 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: 2.58 |
References
| 1. Bakkestuen AK, Gundersen LL, Utenova BT.. (2005) Synthesis, biological activity, and SAR of antimycobacterial 9-aryl-, 9-arylsulfonyl-, and 9-benzyl-6-(2-furyl)purines., 48 (7): [PMID:15801862] [10.1021/jm0408924] |
| 2. Fu X, Schmitz FJ, Tanner RS, Kelly-Borges M.. (1998) Agelasines H and I, 9-methyladenine-containing diterpenoids from an Agelas sponge., 61 (4): [PMID:9584409] [10.1021/np970454i] |
| 3. Pettit GR, Tang Y, Zhang Q, Bourne GT, Arm CA, Leet JE, Knight JC, Pettit RK, Chapuis JC, Doubek DL, Ward FJ, Weber C, Hooper JN.. (2013) Isolation and structures of axistatins 1-3 from the Republic of Palau marine sponge Agelas axifera Hentschel ., 76 (3): [PMID:23410078] [10.1021/np300828y] |
| 4. Abdjul DB, Yamazaki H, Kanno S, Takahashi O, Kirikoshi R, Ukai K, Namikoshi M.. (2015) Structures and Biological Evaluations of Agelasines Isolated from the Okinawan Marine Sponge Agelas nakamurai., 78 (6): [PMID:26083682] [10.1021/acs.jnatprod.5b00375] |
Source
Source(1):