| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4762990
Max Phase: Preclinical
Molecular Formula: C28H43Cl2N3O5
Molecular Weight: 572.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCC(=O)[C@@H](C)C(=O)N(C)[C@H](Cc1cc(Cl)c(OC)c(Cl)c1)C(=O)N(C)[C@H](C(N)=O)C(C)C
Standard InChI: InChI=1S/C28H43Cl2N3O5/c1-8-9-10-11-12-13-23(34)18(4)27(36)32(5)22(28(37)33(6)24(17(2)3)26(31)35)16-19-14-20(29)25(38-7)21(30)15-19/h14-15,17-18,22,24H,8-13,16H2,1-7H3,(H2,31,35)/t18-,22-,24+/m1/s1
Standard InChI Key: DUMNXJXZBJGEID-XANCMCCPSA-N
Associated Targets(non-human)
MC3T3-E1 421 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 572.57 | Molecular Weight (Monoisotopic): 571.2580 | AlogP: 4.91 | #Rotatable Bonds: 16 |
| Polar Surface Area: 110.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.79 | CX Basic pKa: | CX LogP: 5.63 | CX LogD: 5.63 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.22 | Np Likeness Score: 0.40 |
References
| 1. Natsume N,Ozaki K,Nakajima D,Yokoshima S,Teruya T. (2020) Structure-Activity Relationship Study of Majusculamides A and B and Their Analogues on Osteogenic Activity., 83 (8.0): [PMID:32786886] [10.1021/acs.jnatprod.0c00441] |
Source
Source(1):