ID: ALA2369549
Chembl Id: CHEMBL2369549
PubChem CID: 73346905
Max Phase: Preclinical
Molecular Formula: C68H82N12O18
Molecular Weight: 1355.47
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](Cc5ccc(O)cc5)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](Cc3ccc(O)cc3)C(=O)O[C@@H]2C)c(N)c1=O
Standard InChI: InChI=1S/C68H82N12O18/c1-31(2)50-65(92)79-25-11-13-44(79)63(90)77(9)29-46(83)70-42(27-37-16-20-39(81)21-17-37)67(94)96-35(7)52(61(88)73-50)75-59(86)41-24-15-33(5)57-54(41)72-55-48(49(69)56(85)34(6)58(55)98-57)60(87)76-53-36(8)97-68(95)43(28-38-18-22-40(82)23-19-38)71-47(84)30-78(10)64(91)45-14-12-26-80(45)66(93)51(32(3)4)74-62(53)89/h15-24,31-32,35-36,42-45,50-53,81-82H,11-14,25-30,69H2,1-10H3,(H,70,83)(H,71,84)(H,73,88)(H,74,89)(H,75,86)(H,76,87)/t35-,36-,42+,43+,44+,45+,50-,51-,52+,53+/m1/s1
Standard InChI Key: AOTYHUKYHIBKTR-HEGNPGGYSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1355.47 | Molecular Weight (Monoisotopic): 1354.5870 | 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] |
| 2. 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):
