ID: ALA4649686
PubChem CID: 156022226
Max Phase: Preclinical
Molecular Formula: C111H162N28O26S3
Molecular Weight: 2400.89
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(c2ccccc2)c2ccccc2)NC1=O
Standard InChI: InChI=1S/C111H162N28O26S3/c1-58(2)44-71-96(151)128-78-53-167-42-35-86(144)135-55-134(56-136(57-135)87(145)36-43-168-54-79(130-97(152)75(49-88(146)147)124-95(150)70(122-94(149)62(9)112)30-20-37-117-111(115)116)109(164)138-39-23-33-82(138)105(160)126-73(46-60(5)6)98(153)131-90(61(7)8)106(161)127-76(48-83(113)141)108(163)137-38-22-32-81(137)104(159)125-71)85(143)34-41-166-52-77(101(156)120-63(10)93(114)148)129-107(162)91(64(11)140)132-100(155)74(47-67-50-118-69-29-19-18-28-68(67)69)121-84(142)51-119-103(158)80-31-21-40-139(80)110(165)92(133-99(154)72(45-59(3)4)123-102(78)157)89(65-24-14-12-15-25-65)66-26-16-13-17-27-66/h12-19,24-29,50,58-64,70-82,89-92,118,140H,20-23,30-49,51-57,112H2,1-11H3,(H2,113,141)(H2,114,148)(H,119,158)(H,120,156)(H,121,142)(H,122,149)(H,123,157)(H,124,150)(H,125,159)(H,126,160)(H,127,161)(H,128,151)(H,129,162)(H,130,152)(H,131,153)(H,132,155)(H,133,154)(H,146,147)(H4,115,116,117)/t62-,63-,64+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,90-,91-,92-/m0/s1
Standard InChI Key: GSDBLBQJZMLPOE-RDUGUYLASA-N
Molfile:
RDKit 2D
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 2400.89 | Molecular Weight (Monoisotopic): 2399.1377 | 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. Mudd GE, Brown A, Chen L, van Rietschoten K, Watcham S, Teufel DP, Pavan S, Lani R, Huxley P, Bennett GS.. (2020) Identification and Optimization of EphA2-Selective Bicycles for the Delivery of Cytotoxic Payloads., 63 (8): [PMID:32202781] [10.1021/acs.jmedchem.9b02129] |
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