| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2021531
Max Phase: Preclinical
Molecular Formula: C33H48ClN5O6S
Molecular Weight: 641.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](CC(=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.Cl
Standard InChI: InChI=1S/C33H47N5O6S.ClH/c1-6-20(4)28(38-29(40)24-13-10-14-34-24)31(42)36-25(19(2)3)17-27(39)32-37-26(18-45-32)30(41)35-23(15-21(5)33(43)44)16-22-11-8-7-9-12-22;/h7-9,11-12,18-21,23-25,28,34H,6,10,13-17H2,1-5H3,(H,35,41)(H,36,42)(H,38,40)(H,43,44);1H/t20-,21-,23+,24-,25+,28-;/m0./s1
Standard InChI Key: JXJBTOJZDRYEAA-KMODKYMMSA-N
Associated Targets(Human)
1A9 618 Activities
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: 641.84 | Molecular Weight (Monoisotopic): 641.3247 | AlogP: 3.59 | #Rotatable Bonds: 17 |
| Polar Surface Area: 166.59 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.15 | CX Basic pKa: 9.40 | CX LogP: 1.53 | CX LogD: 1.53 |
| Aromatic Rings: 2 | Heavy Atoms: 45 | QED Weighted: 0.16 | Np Likeness Score: -0.07 |
References
| 1. Raghavan B, Balasubramanian R, Steele JC, Sackett DL, Fecik RA.. (2008) Cytotoxic simplified tubulysin analogues., 51 (6): [PMID:18314944] [10.1021/jm701321p] |
Source
Source(1):