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ID: ALA283758
Max Phase: Preclinical
Molecular Formula: C28H35N4O6P
Molecular Weight: 554.58
Molecule Type: Small molecule
Associated Items:
ID: ALA283758
Max Phase: Preclinical
Molecular Formula: C28H35N4O6P
Molecular Weight: 554.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(CCc1c[nH]c2ccccc12)P(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
Standard InChI: InChI=1S/C28H35N4O6P/c1-17(2)13-24(27(33)32-25(28(34)35)14-19-16-30-23-10-6-4-8-21(19)23)31-26(39(36,37)38)12-11-18-15-29-22-9-5-3-7-20(18)22/h3-10,15-17,24-26,29-31H,11-14H2,1-2H3,(H,32,33)(H,34,35)(H2,36,37,38)/t24-,25-,26?/m0/s1
Standard InChI Key: MIHCJTSHBDWVAV-NPGWBMRXSA-N
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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 |
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: 554.58 | Molecular Weight (Monoisotopic): 554.2294 | AlogP: 3.90 | #Rotatable Bonds: 13 |
Polar Surface Area: 167.54 | Molecular Species: ACID | HBA: 4 | HBD: 7 |
#RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: -0.61 | CX Basic pKa: 6.68 | CX LogP: 2.33 | CX LogD: -1.63 |
Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.12 | Np Likeness Score: 0.13 |
1. Fukami T, Hayama T, Amano Y, Nakamura Y, Arai Y, Matsuyama K, Yano M, Ishikawa K. (1994) Aminophosphonate endothelin converting enzyme inhibitors: potency-enhancing and selectivity-improving modifications of phosphoramidon, 4 (10): [10.1016/S0960-894X(01)80341-3] |
Source(1):