Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4757895
Max Phase: Preclinical
Molecular Formula: C46H55N11O10S
Molecular Weight: 954.08
Molecule Type: Unknown
Associated Items:
ID: ALA4757895
Max Phase: Preclinical
Molecular Formula: C46H55N11O10S
Molecular Weight: 954.08
Molecule Type: Unknown
Associated Items:
Canonical SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)N[C@@H](CS)C(N)=O
Standard InChI: InChI=1S/C46H55N11O10S/c47-16-6-5-11-33(43(62)54-35(45(64)56-37(24-68)41(50)60)19-26-13-15-39(58)38(20-26)57(66)67)52-46(65)36(21-29-23-51-32-10-4-3-9-30(29)32)55-44(63)34(53-42(61)31(48)22-40(49)59)18-25-12-14-27-7-1-2-8-28(27)17-25/h1-4,7-10,12-15,17,20,23,31,33-37,51,58,68H,5-6,11,16,18-19,21-22,24,47-48H2,(H2,49,59)(H2,50,60)(H,52,65)(H,53,61)(H,54,62)(H,55,63)(H,56,64)/t31-,33-,34?,35-,36-,37-/m0/s1
Standard InChI Key: LDKHHNIBEVCHFM-AAZCXRPTSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 954.08 | Molecular Weight (Monoisotopic): 953.3854 | AlogP: 0.13 | #Rotatable Bonds: 25 |
Polar Surface Area: 362.88 | Molecular Species: BASE | HBA: 13 | HBD: 12 |
#RO5 Violations: 3 | HBA (Lipinski): 21 | HBD (Lipinski): 15 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 6.75 | CX Basic pKa: 10.38 | CX LogP: -0.76 | CX LogD: -0.93 |
Aromatic Rings: 5 | Heavy Atoms: 68 | QED Weighted: 0.02 | Np Likeness Score: 0.01 |
1. Bandholtz S,Erdmann S,von Hacht JL,Exner S,Krause G,Kleinau G,Grötzinger C. (2016) Urolinin: The First Linear Peptidic Urotensin-II Receptor Agonist., 59 (22.0): [PMID:27791374] [10.1021/acs.jmedchem.6b00164] |
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