ID: ALA2372231
Chembl Id: CHEMBL2372231
PubChem CID: 73351753
Max Phase: Preclinical
Molecular Formula: C70H86N12O18
Molecular Weight: 1383.52
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(C[C@H]2NC(=O)[C@@H](NC(=O)c3c4nc5c(C(=O)N[C@@H]6C(=O)N[C@H](Cc7ccc(OC)cc7)C(=O)N7CCC[C@H]7C(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)O[C@@H]6C)ccc(C)c5oc-4c(C)c(=O)c3N)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@@H]3CCCN3C2=O)cc1
Standard InChI: InChI=1S/C70H86N12O18/c1-33(2)52-69(94)98-37(7)54(63(88)72-44(29-39-18-22-41(96-11)23-19-39)65(90)81-27-13-15-46(81)67(92)79(9)31-48(83)74-52)77-61(86)43-26-17-35(5)59-56(43)76-57-50(51(71)58(85)36(6)60(57)100-59)62(87)78-55-38(8)99-70(95)53(34(3)4)75-49(84)32-80(10)68(93)47-16-14-28-82(47)66(91)45(73-64(55)89)30-40-20-24-42(97-12)25-21-40/h17-26,33-34,37-38,44-47,52-55H,13-16,27-32,71H2,1-12H3,(H,72,88)(H,73,89)(H,74,83)(H,75,84)(H,77,86)(H,78,87)/t37-,38-,44-,45-,46+,47+,52+,53+,54+,55+/m1/s1
Standard InChI Key: VBSNMFQYPKZWOJ-RNBGIHPFSA-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: 1383.52 | Molecular Weight (Monoisotopic): 1382.6183 | 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] |
Source(1):
