ID: ALA4764550
PubChem CID: 162662295
Max Phase: Preclinical
Molecular Formula: C207H303N63O72S7
Molecular Weight: 5050.54
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN)C(C)C)C(C)C)CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
Standard InChI: InChI=1S/C207H303N63O72S7/c1-14-93(8)155-194(325)267-156(96(11)275)195(326)253-129(71-151(285)286)180(311)256-133(79-272)183(314)244-120(61-100-42-44-104(277)45-43-100)170(301)234-112(38-26-53-224-206(217)218)163(294)246-124(66-107(200(333)334)201(335)336)176(307)241-117(58-90(2)3)169(300)263-141(196(327)269-55-28-40-142(269)191(322)254-131(204(341)342)64-103-76-222-89-229-103)87-349-348-85-139-187(318)249-128(70-148(214)282)179(310)255-134(80-273)185(316)250-130(72-152(287)288)181(312)268-157(97(12)276)197(328)270-56-29-41-143(270)190(321)251-121(62-101-74-226-109-35-22-21-34-105(101)109)173(304)247-127(69-147(213)281)178(309)235-113(39-27-54-225-207(219)220)164(295)259-136(160(291)227-77-150(284)232-132(78-271)182(313)238-115(167(298)266-155)47-49-145(211)279)82-344-346-84-138-186(317)236-110(36-23-24-51-208)162(293)233-111(37-25-52-223-205(215)216)161(292)230-95(10)159(290)258-137(83-345-347-86-140(189(320)262-138)261-174(305)122(63-102-75-221-88-228-102)245-177(308)125(67-108(202(337)338)203(339)340)252-192(323)154(92(6)7)265-193(324)153(91(4)5)264-149(283)73-209)188(319)257-135(81-274)184(315)248-126(68-146(212)280)168(299)231-94(9)158(289)240-123(65-106(198(329)330)199(331)332)175(306)243-118(59-98-30-17-15-18-31-98)171(302)239-116(50-57-343-13)166(297)237-114(46-48-144(210)278)165(296)242-119(172(303)260-139)60-99-32-19-16-20-33-99/h15-22,30-35,42-45,74-76,88-97,106-108,110-143,153-157,226,271-277H,14,23-29,36-41,46-73,77-87,208-209H2,1-13H3,(H2,210,278)(H2,211,279)(H2,212,280)(H2,213,281)(H2,214,282)(H,221,228)(H,222,229)(H,227,291)(H,230,292)(H,231,299)(H,232,284)(H,233,293)(H,234,301)(H,235,309)(H,236,317)(H,237,297)(H,238,313)(H,239,302)(H,240,289)(H,241,307)(H,242,296)(H,243,306)(H,244,314)(H,245,308)(H,246,294)(H,247,304)(H,248,315)(H,249,318)(H,250,316)(H,251,321)(H,252,323)(H,253,326)(H,254,322)(H,255,310)(H,256,311)(H,257,319)(H,258,290)(H,259,295)(H,260,303)(H,261,305)(H,262,320)(H,263,300)(H,264,283)(H,265,324)(H,266,298)(H,267,325)(H,268,312)(H,285,286)(H,287,288)(H,329,330)(H,331,332)(H,333,334)(H,335,336)(H,337,338)(H,339,340)(H,341,342)(H4,215,216,223)(H4,217,218,224)(H4,219,220,225)/t93-,94-,95-,96+,97+,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,153-,154-,155-,156-,157-/m0/s1
Standard InChI Key: JQULILBYBDCHGJ-NJPVNQSQSA-N
Molfile:
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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: 5050.54 | Molecular Weight (Monoisotopic): 5047.0030 | 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. Turner, Ashlin, Kaas, Quentin, Craik, David J.. (2020) Hormone-like conopeptides - new tools for pharmaceutical design, 11 (11): [PMID:34095838] [10.1039/d0md00173b] |
Source(1):