ID: ALA4166755
Chembl Id: CHEMBL4166755
PubChem CID: 145953584
Max Phase: Preclinical
Molecular Formula: C18H25NO3
Molecular Weight: 303.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=CC2CCC(C)C1(C)CCC1=CC(=O)N(CC(=O)O)[C@@H]12
Standard InChI: InChI=1S/C18H25NO3/c1-11-4-5-13-8-12(2)18(11,3)7-6-14-9-15(20)19(17(13)14)10-16(21)22/h8-9,11,13,17H,4-7,10H2,1-3H3,(H,21,22)/t11?,13?,17-,18?/m1/s1
Standard InChI Key: PIWAJVIRUDUXKZ-UMVQVTCQSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 303.40 | Molecular Weight (Monoisotopic): 303.1834 | AlogP: 3.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.61 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.27 | CX Basic pKa: ┄ | CX LogP: 2.43 | CX LogD: -0.55 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: 1.60 |
| 1. Torii M, Kato H, Hitora Y, Angkouw ED, Mangindaan REP, de Voogd NJ, Tsukamoto S.. (2017) Lamellodysidines A and B, Sesquiterpenes Isolated from the Marine Sponge Lamellodysidea herbacea., 80 (9): [PMID:28841316] [10.1021/acs.jnatprod.7b00610] |
Source(1):
