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ID: ALA2337296
Max Phase: Preclinical
Molecular Formula: C31H44N6O3
Molecular Weight: 548.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1ncnc(N)c1N(C=O)C/C=C(\C)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(COC(=O)c3ccc[nH]3)=CCC[C@@H]12
Standard InChI: InChI=1S/C31H44N6O3/c1-21(13-17-37(20-38)26-27(32)35-19-36-28(26)33-5)11-14-30(3)22(2)12-15-31(4)23(8-6-10-25(30)31)18-40-29(39)24-9-7-16-34-24/h7-9,13,16,19-20,22,25,34H,6,10-12,14-15,17-18H2,1-5H3,(H3,32,33,35,36)/b21-13+/t22-,25-,30+,31-/m0/s1
Standard InChI Key: QMWSOCFQOVCRKD-ASNXGRPXSA-N
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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Associated Targets(non-human)
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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Candida albicans 78123 Activities
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Cryptococcus neoformans 21258 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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P388 20296 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
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Mechanisms of Action
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Properties
| Molecular Weight: 548.73 | Molecular Weight (Monoisotopic): 548.3475 | AlogP: 5.75 | #Rotatable Bonds: 11 |
| Polar Surface Area: 126.23 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.64 | CX Basic pKa: 6.74 | CX LogP: 4.77 | CX LogD: 4.68 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.19 | Np Likeness Score: 1.85 |
References
| 1. 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] |
Source
Source(1):