ID: ALA1956507
Chembl Id: CHEMBL1956507
PubChem CID: 57395759
Max Phase: Preclinical
Molecular Formula: C36H41N5O7S
Molecular Weight: 687.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@@]1(OC(=O)CCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
Standard InChI: InChI=1S/C36H41N5O7S/c1-2-36(48-30(43)14-4-3-9-15-37-29(42)13-8-7-12-28-32-26(20-49-28)39-35(46)40-32)24-17-27-31-22(16-21-10-5-6-11-25(21)38-31)18-41(27)33(44)23(24)19-47-34(36)45/h5-6,10-11,16-17,26,28,32H,2-4,7-9,12-15,18-20H2,1H3,(H,37,42)(H2,39,40,46)/t26-,28-,32-,36-/m0/s1
Standard InChI Key: HRDRVPXMUWOLST-GUUVNMLQSA-N
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| 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 |
| 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 |
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| Molecular Weight: 687.82 | Molecular Weight (Monoisotopic): 687.2727 | AlogP: 4.03 | #Rotatable Bonds: 13 |
| Polar Surface Area: 157.72 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.85 | CX Basic pKa: 3.07 | CX LogP: 2.51 | CX LogD: 2.51 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.11 | Np Likeness Score: 0.39 |
| 1. Manita D, Toba Y, Takakusagi Y, Matsumoto Y, Kusayanagi T, Takakusagi K, Tsukuda S, Takada K, Kanai Y, Kamisuki S, Sakaguchi K, Sugawara F.. (2011) Camptothecin (CPT) directly binds to human heterogeneous nuclear ribonucleoprotein A1 (hnRNP A1) and inhibits the hnRNP A1/topoisomerase I interaction., 19 (24): [PMID:22071521] [10.1016/j.bmc.2011.09.059] |
| 2. Zi CT, Yang L, Xu FQ, Dong FW, Ma RJ, Li Y, Zhou J, Ding ZT, Jiang ZH, Hu JM.. (2019) Synthesis and antitumor activity of biotinylated camptothecin derivatives as potent cytotoxic agents., 29 (2): [PMID:30509782] [10.1016/j.bmcl.2018.11.049] |
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