ID: ALA4166112
Chembl Id: CHEMBL4166112
PubChem CID: 139589785
Max Phase: Preclinical
Molecular Formula: C29H45N5O7
Molecular Weight: 575.71
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H]([C@H](C)CC)NC1=O)C(=O)O
Standard InChI: InChI=1S/C29H45N5O7/c1-5-17(3)23-27(38)31-22(15-12-19-10-13-20(35)14-11-19)25(36)30-16-8-7-9-21(26(37)33-23)32-29(41)34-24(28(39)40)18(4)6-2/h10-11,13-14,17-18,21-24,35H,5-9,12,15-16H2,1-4H3,(H,30,36)(H,31,38)(H,33,37)(H,39,40)(H2,32,34,41)/t17-,18-,21-,22+,23+,24+/m1/s1
Standard InChI Key: BEGARHAEPVBWAE-XKTNGNEZSA-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: Yes | 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 |
|---|
| Molecular Weight: 575.71 | Molecular Weight (Monoisotopic): 575.3319 | AlogP: 1.81 | #Rotatable Bonds: 10 |
| Polar Surface Area: 185.96 | Molecular Species: ACID | HBA: 6 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.88 | CX Basic pKa: ┄ | CX LogP: 2.48 | CX LogD: -0.75 |
| Aromatic Rings: 1 | Heavy Atoms: 41 | QED Weighted: 0.22 | Np Likeness Score: 0.58 |
| 1. Sanz M, Salinas RK, Pinto E.. (2017) Namalides B and C and Spumigins K-N from the Cultured Freshwater Cyanobacterium Sphaerospermopsis torques-reginae., 80 (9): [PMID:28876933] [10.1021/acs.jnatprod.7b00370] |
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