ID: ALA5093878

Chembl Id: CHEMBL5093878

PubChem CID: 166631559

Max Phase: Preclinical

Molecular Formula: C137H201N41O44S6

Molecular Weight: 3318.76

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](Cc4cnc[nH]4)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/C137H201N41O44S6/c1-9-63(4)107-132(216)152-64(5)111(195)174-108(65(6)181)131(215)150-50-105(193)154-88(53-179)123(207)161-81(36-69-24-14-11-15-25-69)117(201)171-94-59-227-223-55-90-113(197)149-48-104(192)153-82(37-70-46-147-75-27-17-16-26-74(70)75)118(202)164-84(41-99(142)187)121(205)160-80(35-68-22-12-10-13-23-68)116(200)162-83(38-71-47-146-61-151-71)119(203)170-93(126(210)167-87(44-102(145)190)135(219)178-52-73(185)40-97(178)136(220)177-51-72(184)39-96(177)130(214)165-86(43-101(144)189)120(204)159-78(137(221)222)30-31-98(141)186)58-226-224-56-91(156-106(194)49-148-112(196)76(28-18-20-32-138)157-124(208)89(54-180)168-115(199)79(34-62(2)3)166-134(218)110(67(8)183)176-128(94)212)125(209)172-95(60-228-225-57-92(127(211)173-107)155-103(191)45-140)129(213)175-109(66(7)182)133(217)158-77(29-19-21-33-139)114(198)163-85(42-100(143)188)122(206)169-90/h10-17,22-27,46-47,61-67,72-73,76-97,107-110,147,179-185H,9,18-21,28-45,48-60,138-140H2,1-8H3,(H2,141,186)(H2,142,187)(H2,143,188)(H2,144,189)(H2,145,190)(H,146,151)(H,148,196)(H,149,197)(H,150,215)(H,152,216)(H,153,192)(H,154,193)(H,155,191)(H,156,194)(H,157,208)(H,158,217)(H,159,204)(H,160,205)(H,161,207)(H,162,200)(H,163,198)(H,164,202)(H,165,214)(H,166,218)(H,167,210)(H,168,199)(H,169,206)(H,170,203)(H,171,201)(H,172,209)(H,173,211)(H,174,195)(H,175,213)(H,176,212)(H,221,222)/t63-,64-,65+,66+,67+,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:  ZVNYDGYMISSIMY-MCQYGHRBSA-N

Alternative Forms

1. Parent:

   

   ALA5093878

   ---

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: 3318.76

Molecular Weight (Monoisotopic): 3316.3075

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: ┄

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