ID: ALA4642849
PubChem CID: 156016552
Max Phase: Preclinical
Molecular Formula: C147H205N37O35S3
Molecular Weight: 3146.68
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)C(=O)CCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CSCc2cc3cc(c2)CSC[C@H](C(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSC3)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)C(C)(C)NC1=O
Standard InChI: InChI=1S/C147H205N37O35S3/c1-83(2)124(168-133(209)102(63-123(200)201)160-130(206)99(60-92-64-153-82-156-92)157-111(187)66-173(11)115(191)69-176(14)116(192)70-174(12)113(189)67-172(10)68-114(190)175(13)71-117(193)177(15)72-118(194)178(16)73-119(195)179(17)74-120(196)180(18)75-121(197)181(19)112(188)48-49-148)141(217)184-53-33-46-107(184)136(212)164-104-80-221-77-86-54-85-55-87(56-86)78-222-81-105(140(216)183-52-32-47-108(183)137(213)169-125(145(3,4)5)138(214)162-100(61-109(149)185)131(207)158-95(44-27-28-50-154-144(151)152)139(215)182-51-31-45-106(182)135(211)161-101(62-122(198)199)132(208)163-103(126(150)202)79-220-76-85)165-129(205)98(59-91-41-30-39-89-37-24-26-43-94(89)91)159-128(204)96(57-84-34-21-20-22-35-84)166-142(218)146(6,7)170-110(186)65-155-127(203)97(167-143(219)147(8,9)171-134(104)210)58-90-40-29-38-88-36-23-25-42-93(88)90/h20-26,29-30,34-43,54-56,64,82-83,95-108,124-125H,27-28,31-33,44-53,57-63,65-81,148H2,1-19H3,(H2,149,185)(H2,150,202)(H,153,156)(H,155,203)(H,157,187)(H,158,207)(H,159,204)(H,160,206)(H,161,211)(H,162,214)(H,163,208)(H,164,212)(H,165,205)(H,166,218)(H,167,219)(H,168,209)(H,169,213)(H,170,186)(H,171,210)(H,198,199)(H,200,201)(H4,151,152,154)/t95-,96-,97-,98-,99-,100-,101+,102+,103+,104+,105-,106-,107-,108-,124-,125+/m0/s1
Standard InChI Key: NPVQLUONYRGXER-VQQBFFDLSA-N
Molfile:
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132199 1 6
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110206 1 0
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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: 3146.68 | Molecular Weight (Monoisotopic): 3144.4561 | 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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