ID: ALA5084333

Chembl Id: CHEMBL5084333

PubChem CID: 166631600

Max Phase: Preclinical

Molecular Formula: C135H204N42O43S7

Molecular Weight: 3327.84

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)N[C@H](CCCCN)C(=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](CCSC)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CCCN4C1=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](CC(N)=O)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/C135H204N42O43S7/c1-10-63(6)106-134(218)176-33-20-27-93(176)128(212)172-105(62(4)5)130(214)149-50-103(191)152-85(52-178)121(205)155-73(30-34-221-9)112(196)169-91-58-226-222-54-87-110(194)148-48-102(190)151-78(37-67-46-146-71-24-15-14-23-70(67)71)115(199)163-82(42-98(142)186)119(203)159-77(36-66-21-12-11-13-22-66)114(198)160-79(38-68-47-145-60-150-68)116(200)170-90(124(208)164-81(41-97(141)185)117(201)157-74(26-17-19-32-137)133(217)177-51-69(182)39-94(177)129(213)165-84(44-100(144)188)118(202)158-75(135(219)220)28-29-95(139)183)57-225-223-55-88(154-104(192)49-147-109(193)80(40-96(140)184)161-122(206)86(53-179)167-113(197)76(35-61(2)3)166-132(216)108(65(8)181)175-126(91)210)123(207)171-92(59-227-224-56-89(125(209)173-106)153-101(189)45-138)127(211)174-107(64(7)180)131(215)156-72(25-16-18-31-136)111(195)162-83(43-99(143)187)120(204)168-87/h11-15,21-24,46-47,60-65,69,72-94,105-108,146,178-182H,10,16-20,25-45,48-59,136-138H2,1-9H3,(H2,139,183)(H2,140,184)(H2,141,185)(H2,142,186)(H2,143,187)(H2,144,188)(H,145,150)(H,147,193)(H,148,194)(H,149,214)(H,151,190)(H,152,191)(H,153,189)(H,154,192)(H,155,205)(H,156,215)(H,157,201)(H,158,202)(H,159,203)(H,160,198)(H,161,206)(H,162,195)(H,163,199)(H,164,208)(H,165,213)(H,166,216)(H,167,197)(H,168,204)(H,169,196)(H,170,200)(H,171,207)(H,172,212)(H,173,209)(H,174,211)(H,175,210)(H,219,220)/t63-,64+,65+,69-,72-,73-,74+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,105-,106-,107-,108-/m0/s1

Standard InChI Key:  UAZZCOHRYBPQRO-UVTNKDQESA-N

Alternative Forms

1. Parent:

   

   ALA5084333

   ---

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: 3327.84

Molecular Weight (Monoisotopic): 3325.3112

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: ┄

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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