ID: ALA4753825
PubChem CID: 162653510
Max Phase: Preclinical
Molecular Formula: C245H386N68O89S6
Molecular Weight: 5900.57
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CSSC[C@@H]3NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)CNC3=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC2=O)NC1=O)C(C)C
Standard InChI: InChI=1S/C245H386N68O89S6/c1-30-115(24)186(305-171(328)88-248)232(387)309-184(113(20)21)230(385)295-152(81-129(240(397)398)241(399)400)213(368)289-155(85-180(341)342)217(372)302-166-101-407-408-102-167-228(383)311-189(118(27)319)234(389)296-157(87-182(345)346)215(370)276-137(57-61-177(335)336)202(357)270-131(39-32-34-64-247)199(354)280-141(70-106(6)7)205(360)273-130(38-31-33-63-246)196(351)274-138(58-62-178(337)338)203(358)284-148(77-122-45-51-126(323)52-46-122)211(366)301-164-99-406-405-98-163(224(379)279-140(69-105(4)5)193(348)263-91-173(330)268-158(242(401)402)83-170(251)327)300-208(363)143(72-108(10)11)282-201(356)135(56-60-176(333)334)267-172(329)90-262-192(347)139(68-104(2)3)278-210(365)149(78-123-47-53-127(324)54-48-123)294-236(391)190(119(28)320)312-231(386)185(114(22)23)308-219(374)145(74-110(14)15)283-212(367)151(80-128(238(393)394)239(395)396)287-222(377)160(95-315)269-174(331)92-265-195(350)162(97-403-404-100-165(304-227(166)382)225(380)285-147(76-121-43-49-125(322)50-44-121)209(364)288-153(82-169(250)326)214(369)290-156(86-181(343)344)218(373)303-167)299-207(362)142(71-107(8)9)281-200(355)133(41-36-66-260-244(254)255)272-197(352)132(40-35-65-259-243(252)253)271-198(353)134(42-37-67-261-245(256)257)277-229(384)183(112(18)19)307-220(375)146(75-111(16)17)293-235(390)191(120(29)321)313-237(392)187(116(25)317)306-175(332)93-264-194(349)159(94-314)297-216(371)154(84-179(339)340)291-223(378)161(96-316)298-204(359)136(55-59-168(249)325)275-206(361)144(73-109(12)13)292-233(388)188(117(26)318)310-221(376)150(286-226(164)381)79-124-89-258-103-266-124/h43-54,89,103-120,128-167,183-191,314-324H,30-42,55-88,90-102,246-248H2,1-29H3,(H2,249,325)(H2,250,326)(H2,251,327)(H,258,266)(H,262,347)(H,263,348)(H,264,349)(H,265,350)(H,267,329)(H,268,330)(H,269,331)(H,270,357)(H,271,353)(H,272,352)(H,273,360)(H,274,351)(H,275,361)(H,276,370)(H,277,384)(H,278,365)(H,279,379)(H,280,354)(H,281,355)(H,282,356)(H,283,367)(H,284,358)(H,285,380)(H,286,381)(H,287,377)(H,288,364)(H,289,368)(H,290,369)(H,291,378)(H,292,388)(H,293,390)(H,294,391)(H,295,385)(H,296,389)(H,297,371)(H,298,359)(H,299,362)(H,300,363)(H,301,366)(H,302,372)(H,303,373)(H,304,382)(H,305,328)(H,306,332)(H,307,375)(H,308,374)(H,309,387)(H,310,376)(H,311,383)(H,312,386)(H,313,392)(H,333,334)(H,335,336)(H,337,338)(H,339,340)(H,341,342)(H,343,344)(H,345,346)(H,393,394)(H,395,396)(H,397,398)(H,399,400)(H,401,402)(H4,252,253,259)(H4,254,255,260)(H4,256,257,261)/t115-,116+,117+,118+,119+,120+,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,183-,184-,185-,186-,187-,188-,189-,190-,191-/m0/s1
Standard InChI Key: JNJDBQXGFRZROR-WGEXWKLKSA-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: 5900.57 | Molecular Weight (Monoisotopic): 5896.6093 | 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] |
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