Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3351145
Max Phase: Preclinical
Molecular Formula: C10H17NO6
Molecular Weight: 247.25
Molecule Type: Small molecule
Associated Items:
ID: ALA3351145
Max Phase: Preclinical
Molecular Formula: C10H17NO6
Molecular Weight: 247.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NC1CC1)[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C10H17NO6/c12-3-5-6(13)7(14)8(15)9(17-5)10(16)11-4-1-2-4/h4-9,12-15H,1-3H2,(H,11,16)/t5-,6+,7-,8-,9-/m0/s1
Standard InChI Key: ZFCPMBQNQOPXLN-BGKGJTHRSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 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: 247.25 | Molecular Weight (Monoisotopic): 247.1056 | AlogP: -2.89 | #Rotatable Bonds: 3 |
Polar Surface Area: 119.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 12.52 | CX Basic pKa: | CX LogP: -3.00 | CX LogD: -3.00 |
Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.37 | Np Likeness Score: 1.04 |
1. Pastor M, Cruciani G, Clementi S.. (1997) Smart region definition: a new way to improve the predictive ability and interpretability of three-dimensional quantitative structure-activity relationships., 40 (10): [PMID:9154968] [10.1021/jm9608016] |
2. Pastor M, Cruciani G, Watson KA.. (1997) A strategy for the incorporation of water molecules present in a ligand binding site into a three-dimensional quantitative structure--activity relationship analysis., 40 (25): [PMID:9406599] [10.1021/jm970273d] |
3. So SS, Karplus M.. (1997) Three-dimensional quantitative structure-activity relationships from molecular similarity matrices and genetic neural networks. 2. Applications., 40 (26): [PMID:9435905] [10.1021/jm970488n] |
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