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ID: ALA3229060
Max Phase: Preclinical
Molecular Formula: C90H118N10O18S3
Molecular Weight: 1626.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCSSCCNC(=O)[C@@]5(O)[C@H](O)[C@]6(CC)C=CCN7CC[C@@]8(c9cc([C@@]%10(C(=O)OC)C[C@@H]%11CN(CCc%12c%10[nH]c%10ccccc%12%10)C[C@](O)(CC)C%11)c(OC)cc9N(C)[C@@H]58)[C@@H]76)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O
Standard InChI: InChI=1S/C90H116N10O14S2.H2O4S/c1-11-81(107)45-53-47-87(79(105)113-9,69-57(25-35-97(49-53)51-81)55-21-15-17-23-63(55)93-69)61-41-59-65(43-67(61)111-7)95(5)73-85(59)29-37-99-33-19-27-83(13-3,71(85)99)75(101)89(73,109)77(103)91-31-39-115-116-40-32-92-78(104)90(110)74-86(30-38-100-34-20-28-84(14-4,72(86)100)76(90)102)60-42-62(68(112-8)44-66(60)96(74)6)88(80(106)114-10)48-54-46-82(108,12-2)52-98(50-54)36-26-58-56-22-16-18-24-64(56)94-70(58)88;1-5(2,3)4/h15-24,27-28,41-44,53-54,71-76,93-94,101-102,107-110H,11-14,25-26,29-40,45-52H2,1-10H3,(H,91,103)(H,92,104);(H2,1,2,3,4)/t53-,54-,71+,72+,73-,74-,75-,76-,81+,82+,83-,84-,85-,86-,87+,88+,89+,90+;/m1./s1
Standard InChI Key: INOIQYQKFLHKBA-XNCATBIHSA-N
Associated Targets(non-human)
B16 5829 Activities
Mus musculus 284745 Activities
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P388/S 109 Activities
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P388/VCR 52 Activities
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CHO 4503 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 |
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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: 1626.11 | Molecular Weight (Monoisotopic): 1624.8114 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Conrad RA, Cullinan GJ, Gerzon K, Poore GA.. (1979) Structure-activity relationships of dimeric Catharanthus alkaloids. 2. Experimental antitumor activities of N-substituted deacetylvinblastine amide (vindesine) sulfates., 22 (4): [PMID:430477] [10.1021/jm00190a008] |
Source
Source(1):