ID: ALA2372236
Chembl Id: CHEMBL2372236
PubChem CID: 73351755
Max Phase: Preclinical
Molecular Formula: C68H82N12O16
Molecular Weight: 1323.47
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](Cc5ccccc5)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](Cc3ccccc3)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/C68H82N12O16/c1-33(2)50-67(92)94-37(7)52(61(86)70-42(29-39-19-13-11-14-20-39)63(88)79-27-17-23-44(79)65(90)77(9)31-46(81)72-50)75-59(84)41-26-25-35(5)57-54(41)74-55-48(49(69)56(83)36(6)58(55)96-57)60(85)76-53-38(8)95-68(93)51(34(3)4)73-47(82)32-78(10)66(91)45-24-18-28-80(45)64(89)43(71-62(53)87)30-40-21-15-12-16-22-40/h11-16,19-22,25-26,33-34,37-38,42-45,50-53H,17-18,23-24,27-32,69H2,1-10H3,(H,70,86)(H,71,87)(H,72,81)(H,73,82)(H,75,84)(H,76,85)/t37-,38-,42-,43-,44+,45+,50+,51+,52+,53+/m1/s1
Standard InChI Key: CZHQKJVMGLQJMX-VRTRDZRCSA-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: 1323.47 | Molecular Weight (Monoisotopic): 1322.5972 | 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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