ID: ALA5091679

Chembl Id: CHEMBL5091679

PubChem CID: 166635086

Max Phase: Preclinical

Molecular Formula: C137H206N40O44S6

Molecular Weight: 3309.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N4C[C@@H](O)C[C@H]4C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC2=O

Standard InChI:  InChI=1S/C137H206N40O44S6/c1-9-64(4)107-132(215)151-65(5)111(194)173-108(66(6)180)131(214)150-52-105(192)153-88(55-178)123(206)161-82(40-70-26-14-11-15-27-70)118(201)170-94-61-226-222-57-90-113(196)149-50-104(191)152-83(41-71-49-147-75-29-17-16-28-74(71)75)119(202)163-84(44-99(143)186)121(204)160-81(39-69-24-12-10-13-25-69)117(200)157-77(31-19-22-36-139)115(198)169-93(126(209)166-87(47-102(146)189)135(218)177-54-73(184)43-97(177)136(219)176-53-72(183)42-96(176)130(213)164-86(46-101(145)188)120(203)159-79(137(220)221)33-34-98(142)185)60-225-223-58-91(155-106(193)51-148-112(195)76(30-18-21-35-138)156-124(207)89(56-179)167-116(199)80(38-63(2)3)165-134(217)110(68(8)182)175-128(94)211)125(208)171-95(62-227-224-59-92(127(210)172-107)154-103(190)48-141)129(212)174-109(67(7)181)133(216)158-78(32-20-23-37-140)114(197)162-85(45-100(144)187)122(205)168-90/h10-17,24-29,49,63-68,72-73,76-97,107-110,147,178-184H,9,18-23,30-48,50-62,138-141H2,1-8H3,(H2,142,185)(H2,143,186)(H2,144,187)(H2,145,188)(H2,146,189)(H,148,195)(H,149,196)(H,150,214)(H,151,215)(H,152,191)(H,153,192)(H,154,190)(H,155,193)(H,156,207)(H,157,200)(H,158,216)(H,159,203)(H,160,204)(H,161,206)(H,162,197)(H,163,202)(H,164,213)(H,165,217)(H,166,209)(H,167,199)(H,168,205)(H,169,198)(H,170,201)(H,171,208)(H,172,210)(H,173,194)(H,174,212)(H,175,211)(H,220,221)/t64-,65-,66+,67+,68+,72-,73-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,107-,108-,109-,110-/m0/s1

Standard InChI Key:  YNSAQUOMAFQHCM-SKABWFMLSA-N

Alternative Forms

1. Parent:

   

   ALA5091679

   ---

Molecule Features

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

Calculated Properties

Molecular Weight: 3309.79

Molecular Weight (Monoisotopic): 3307.3436

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CX Basic pKa: ┄

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Np Likeness Score: ┄

References

1. Jacobsson E, Peigneur S, Andersson HS, Laborde Q, Strand M, Tytgat J, Göransson U..  (2021)  Functional Characterization of the Nemertide α Family of Peptide Toxins.,  84  (8.0): [PMID:34445875] [10.1021/acs.jnatprod.1c00104]

Source

Source(1):

• Scientific Literature