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ID: ALA4524047
Max Phase: Preclinical
Molecular Formula: C24H20ClLi2N7O2
Molecular Weight: 475.94
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[n-]n1.[Li+].[Li+]
Standard InChI: InChI=1S/C24H22ClN7O2.2Li/c1-2-3-11-20-26-22(25)21(24(33)34)32(20)14-15-7-6-10-18-16(15)12-13-31(18)19-9-5-4-8-17(19)23-27-29-30-28-23;;/h4-10,12-13H,2-3,11,14H2,1H3,(H2,27,28,29,30,33,34);;/q;2*+1/p-2
Standard InChI Key: RLCUYZYIRNPJGI-UHFFFAOYSA-L
Associated Targets(Human)
Angiotensin II receptor 1039 Activities
Associated Targets(non-human)
Type-1B angiotensin II receptor 525 Activities
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Rattus norvegicus 775804 Activities
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Angiotensin II type 2 (AT-2) receptor 803 Activities
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Oryctolagus cuniculus 11301 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: 475.94 | Molecular Weight (Monoisotopic): 475.1524 | AlogP: 4.75 | #Rotatable Bonds: 8 |
| Polar Surface Area: 114.51 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.43 | CX Basic pKa: 2.02 | CX LogP: 5.38 | CX LogD: 1.01 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.33 | Np Likeness Score: -1.23 |
References
| 1. Poss MA, Gu Z, Ryono DE, Reid JA, Sieber-McMaster E, Spitzmiller ER, Dejneka T, Dickinson KE, Williams SB, Moreland S, Delaney CL, Bird J, Waldron TL, Schaeffer TR, Hedberg S, Petrillo EW. (1994) 1,4-substituted indoles: a potent and selective class of angiostensin II receptor antagonists, 4 (1): [10.1016/S0960-894X(01)81137-9] |
| 2. Naik P, Murumkar P, Giridhar R, Yadav MR.. (2010) Angiotensin II receptor type 1 (AT1) selective nonpeptidic antagonists--a perspective., 18 (24): [PMID:21071232] [10.1016/j.bmc.2010.10.043] |
Source
Source(1):