ID: ALA5077579

Chembl Id: CHEMBL5077579

PubChem CID: 166625913

Max Phase: Preclinical

Molecular Formula: C137H206N40O45S6

Molecular Weight: 3325.79

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](CO)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/C137H206N40O45S6/c1-8-64(4)107-132(216)167-89(56-180)124(208)173-108(65(5)181)131(215)150-51-105(193)152-87(54-178)122(206)160-81(39-69-25-13-10-14-26-69)117(201)170-94-61-227-223-57-90-112(196)149-49-104(192)151-82(40-70-48-147-74-28-16-15-27-73(70)74)118(202)162-83(43-99(143)187)120(204)159-80(38-68-23-11-9-12-24-68)116(200)156-76(30-18-21-35-139)114(198)169-93(126(210)165-86(46-102(146)190)135(219)177-53-72(185)42-97(177)136(220)176-52-71(184)41-96(176)130(214)163-85(45-101(145)189)119(203)158-78(137(221)222)32-33-98(142)186)60-226-224-58-91(154-106(194)50-148-111(195)75(29-17-20-34-138)155-123(207)88(55-179)166-115(199)79(37-63(2)3)164-134(218)110(67(7)183)175-128(94)212)125(209)171-95(62-228-225-59-92(127(211)172-107)153-103(191)47-141)129(213)174-109(66(6)182)133(217)157-77(31-19-22-36-140)113(197)161-84(44-100(144)188)121(205)168-90/h9-16,23-28,48,63-67,71-72,75-97,107-110,147,178-185H,8,17-22,29-47,49-62,138-141H2,1-7H3,(H2,142,186)(H2,143,187)(H2,144,188)(H2,145,189)(H2,146,190)(H,148,195)(H,149,196)(H,150,215)(H,151,192)(H,152,193)(H,153,191)(H,154,194)(H,155,207)(H,156,200)(H,157,217)(H,158,203)(H,159,204)(H,160,206)(H,161,197)(H,162,202)(H,163,214)(H,164,218)(H,165,210)(H,166,199)(H,167,216)(H,168,205)(H,169,198)(H,170,201)(H,171,209)(H,172,211)(H,173,208)(H,174,213)(H,175,212)(H,221,222)/t64-,65+,66+,67+,71-,72-,75-,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:  IOVQSRHHCJTBSI-STUJECSISA-N

Alternative Forms

1. Parent:

   

   ALA5077579

   ---

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: 3325.79

Molecular Weight (Monoisotopic): 3323.3385

AlogP: ┄

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HBA: ┄

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HBA (Lipinski): ┄

HBD (Lipinski): ┄

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CX Acidic pKa: ┄

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