ID: ALA2372235
Chembl Id: CHEMBL2372235
PubChem CID: 73351754
Max Phase: Preclinical
Molecular Formula: C60H82N12O16
Molecular Weight: 1227.38
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N[C@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N[C@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O
Standard InChI: InChI=1S/C60H82N12O16/c1-25(2)40-57(82)71-21-15-17-34(71)55(80)69(13)23-36(73)62-42(27(5)6)59(84)86-31(11)44(53(78)65-40)67-51(76)33-20-19-29(9)49-46(33)64-47-38(39(61)48(75)30(10)50(47)88-49)52(77)68-45-32(12)87-60(85)43(28(7)8)63-37(74)24-70(14)56(81)35-18-16-22-72(35)58(83)41(26(3)4)66-54(45)79/h19-20,25-28,31-32,34-35,40-45H,15-18,21-24,61H2,1-14H3,(H,62,73)(H,63,74)(H,65,78)(H,66,79)(H,67,76)(H,68,77)/t31-,32-,34+,35+,40-,41-,42-,43-,44+,45+/m1/s1
Standard InChI Key: HEJXSMGRRQYVQN-BFQZCJNESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1227.38 | Molecular Weight (Monoisotopic): 1226.5972 | 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: ┄ |
| 1. Kim HK, Nam JY, Han MY, Son KH, Choi JD, Kwon BM, Takusagawa HL, Huang Y, Takusagawa F.. (2000) Natural and synthetic analogues of actinomycin D as Grb2-SH2 domain blockers., 10 (13): [PMID:10888331] [10.1016/s0960-894x(00)00258-4] |
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