Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4749507
Max Phase: Preclinical
Molecular Formula: C18H28N2O3
Molecular Weight: 320.43
Molecule Type: Unknown
Associated Items:
ID: ALA4749507
Max Phase: Preclinical
Molecular Formula: C18H28N2O3
Molecular Weight: 320.43
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)NC1=C2CCC[N+]3([O-])CCC[C@]4(O)[C@H](C1)C[C@@H](C)C[C@]243
Standard InChI: InChI=1S/C18H28N2O3/c1-12-9-14-10-16(19-13(2)21)15-5-3-7-20(23)8-4-6-18(14,22)17(15,20)11-12/h12,14,22H,3-11H2,1-2H3,(H,19,21)/t12-,14+,17+,18+,20?/m1/s1
Standard InChI Key: OAWITTWRVWHOFK-ZMDDYQIESA-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: 320.43 | Molecular Weight (Monoisotopic): 320.2100 | AlogP: 2.20 | #Rotatable Bonds: 1 |
Polar Surface Area: 72.39 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 12.59 | CX Basic pKa: 2.97 | CX LogP: -0.53 | CX LogD: -0.53 |
Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: 1.35 |
1. Zhu X,Xia D,Zhou Z,Xie S,Shi Z,Chen G,Wang L,Pan K. (2020) Lycosquarrines A-R, Lycopodium Alkaloids from Phlegmariurus squarrosus., 83 (10): [PMID:32941036] [10.1021/acs.jnatprod.9b00815] |
Source(1):