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ID: ALA3234201
Max Phase: Preclinical
Molecular Formula: C45H71N5O8S
Molecular Weight: 842.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C[C@H](O)C(C)(C)C2=N[C@@H](CCC(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2
Standard InChI: InChI=1S/C45H71N5O8S/c1-13-28(3)38-41(55)50-22-14-15-34(50)42(56)58-36(44(5,6)7)24-27(2)23-35(51)45(8,9)43-46-31(26-59-43)18-21-37(52)47-33(25-30-16-19-32(57-12)20-17-30)40(54)48(10)29(4)39(53)49(38)11/h16-17,19-20,27-29,31,33-36,38,51H,13-15,18,21-26H2,1-12H3,(H,47,52)/t27-,28-,29-,31-,33-,34-,35-,36-,38-/m0/s1
Standard InChI Key: HTKROCJPURXVPK-XQEOLWBSSA-N
Associated Targets(Human)
HCT-116 (91556 Activities)
VEGFA Tclin Vascular endothelial growth factor A (159 Activities)
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Associated Targets(non-human)
Plasma (6361 Activities)
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Liver (8163 Activities)
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Mus musculus (284745 Activities)
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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 |
|---|
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: 842.16 | Molecular Weight (Monoisotopic): 841.5023 | AlogP: 5.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 158.15 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.49 | CX Basic pKa: 4.61 | CX LogP: 5.49 | CX LogD: 5.49 |
| Aromatic Rings: 1 | Heavy Atoms: 59 | QED Weighted: 0.37 | Np Likeness Score: 1.10 |
References
| 1. Chen QY, Liu Y, Cai W, Luesch H.. (2014) Improved total synthesis and biological evaluation of potent apratoxin S4 based anticancer agents with differential stability and further enhanced activity., 57 (7): [PMID:24660812] [10.1021/jm4019965] |
Source
Source(1):