| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1808829
Max Phase: Preclinical
Molecular Formula: C49H48N4O11S
Molecular Weight: 901.01
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1O)CCN(C(=O)/C=C/c1ccccc1)[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C)OCO4
Standard InChI: InChI=1S/C49H48N4O11S/c1-24-16-29-17-31-32(20-50)53-33-21-61-48(58)49(30-19-35(59-5)34(55)18-28(30)14-15-52(49)36(56)13-12-27-10-8-7-9-11-27)22-65-47(41(53)40(51(31)4)37(29)42(57)43(24)60-6)39-38(33)46-45(62-23-63-46)25(2)44(39)64-26(3)54/h7-13,16,18-19,31-33,40-41,47,55,57H,14-15,17,21-23H2,1-6H3/b13-12+/t31-,32-,33+,40+,41+,47+,49+/m0/s1
Standard InChI Key: MPIJWVINSIJMGK-UBUYTZHGSA-N
Associated Targets(Human)
QG-56 221 Activities
HCT-116 91556 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DU-145 51482 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
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: 901.01 | Molecular Weight (Monoisotopic): 900.3040 | AlogP: 5.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 180.56 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.13 | CX Basic pKa: 5.37 | CX LogP: 6.28 | CX LogD: 6.26 |
| Aromatic Rings: 4 | Heavy Atoms: 65 | QED Weighted: 0.14 | Np Likeness Score: 1.24 |
References
| 1. Saktrakulkla P, Toriumi S, Tsujimoto M, Patarapanich C, Suwanborirux K, Saito N.. (2011) Chemistry of ecteinascidins. Part 3: preparation of 2'-N-acyl derivatives of ecteinascidin 770 and evaluation of cytotoxicity., 19 (15): [PMID:21752654] [10.1016/j.bmc.2011.06.047] |
Source
Source(1):