ID: ALA5083412

Chembl Id: CHEMBL5083412

PubChem CID: 166629869

Max Phase: Preclinical

Molecular Formula: C133H206N40O44S6

Molecular Weight: 3261.75

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](C(C)C)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/C133H206N40O44S6/c1-11-61(6)103-128(211)147-62(7)107(190)169-104(63(8)176)126(209)146-48-100(188)149-83(51-174)119(202)167-102(60(4)5)127(210)166-90-58-223-218-53-85-109(192)145-46-99(187)148-78(37-67-45-143-71-26-16-15-25-70(67)71)114(197)158-79(40-94(139)182)116(199)156-77(36-66-23-13-12-14-24-66)113(196)153-73(28-18-21-33-135)111(194)164-88(121(204)161-82(43-97(142)185)131(214)173-50-69(180)39-92(173)132(215)172-49-68(179)38-91(172)125(208)159-81(42-96(141)184)115(198)155-75(133(216)217)30-31-93(138)181)56-221-219-54-86(151-101(189)47-144-108(191)72(27-17-20-32-134)152-118(201)84(52-175)162-112(195)76(35-59(2)3)160-130(213)106(65(10)178)171-124(90)207)120(203)165-89(57-222-220-55-87(122(205)168-103)150-98(186)44-137)123(206)170-105(64(9)177)129(212)154-74(29-19-22-34-136)110(193)157-80(41-95(140)183)117(200)163-85/h12-16,23-26,45,59-65,68-69,72-92,102-106,143,174-180H,11,17-22,27-44,46-58,134-137H2,1-10H3,(H2,138,181)(H2,139,182)(H2,140,183)(H2,141,184)(H2,142,185)(H,144,191)(H,145,192)(H,146,209)(H,147,211)(H,148,187)(H,149,188)(H,150,186)(H,151,189)(H,152,201)(H,153,196)(H,154,212)(H,155,198)(H,156,199)(H,157,193)(H,158,197)(H,159,208)(H,160,213)(H,161,204)(H,162,195)(H,163,200)(H,164,194)(H,165,203)(H,166,210)(H,167,202)(H,168,205)(H,169,190)(H,170,206)(H,171,207)(H,216,217)/t61-,62-,63+,64+,65+,68-,69-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,102-,103-,104-,105-,106-/m0/s1

Standard InChI Key:  KFCMKFQXUXVKHR-ZSALEZMSSA-N

Alternative Forms

1. Parent:

   

   ALA5083412

   ---

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: 3261.75

Molecular Weight (Monoisotopic): 3259.3436

AlogP: ┄

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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