| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA185381
Max Phase: Preclinical
Molecular Formula: C40H59N5O4
Molecular Weight: 673.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CCC[C@@H]1C(=O)NCCc1ccccc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
Standard InChI: InChI=1S/C40H59N5O4/c1-27(2)32(26-28(3)37(48)45-25-17-22-31(45)35(46)42-24-23-29-18-13-11-14-19-29)44(10)38(49)34(39(4,5)6)43-36(47)33(41-9)40(7,8)30-20-15-12-16-21-30/h11-16,18-21,26-27,31-34,41H,17,22-25H2,1-10H3,(H,42,46)(H,43,47)/b28-26+/t31-,32-,33-,34-/m1/s1
Standard InChI Key: VTHWRXDEYBXLGB-VFFUSFMMSA-N
Associated Targets(Human)
KB 3-1 1143 Activities
KB 17409 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Beta tubulin 90 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 673.94 | Molecular Weight (Monoisotopic): 673.4567 | AlogP: 4.86 | #Rotatable Bonds: 14 |
| Polar Surface Area: 110.85 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.70 | CX Basic pKa: 8.41 | CX LogP: 5.65 | CX LogD: 4.60 |
| Aromatic Rings: 2 | Heavy Atoms: 49 | QED Weighted: 0.25 | Np Likeness Score: 0.54 |
References
| 1. Zask A, Birnberg G, Cheung K, Kaplan J, Niu C, Norton E, Yamashita A, Beyer C, Krishnamurthy G, Greenberger LM, Loganzo F, Ayral-Kaloustian S.. (2004) D-piece modifications of the hemiasterlin analog HTI-286 produce potent tubulin inhibitors., 14 (16): [PMID:15261301] [10.1016/j.bmcl.2004.05.005] |
Source
Source(1):