ID: ALA5082582

Chembl Id: CHEMBL5082582

PubChem CID: 166628645

Max Phase: Preclinical

Molecular Formula: C140H208N42O44S6

Molecular Weight: 3375.86

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](CCCCN)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/C140H208N42O44S6/c1-8-66(4)110-135(220)161-80(31-19-22-36-143)117(202)178-111(67(5)185)134(219)154-53-108(197)157-91(56-183)126(211)165-84(39-71-25-13-10-14-26-71)120(205)175-97-62-231-227-58-93-115(200)153-51-107(196)156-85(40-72-49-151-77-28-16-15-27-76(72)77)121(206)168-87(44-102(146)191)124(209)164-83(38-70-23-11-9-12-24-70)119(204)166-86(41-73-50-150-64-155-73)122(207)174-96(129(214)171-90(47-105(149)194)138(223)182-55-75(189)43-100(182)139(224)181-54-74(188)42-99(181)133(218)169-89(46-104(148)193)123(208)163-81(140(225)226)32-33-101(145)190)61-230-228-59-94(159-109(198)52-152-114(199)78(29-17-20-34-141)160-127(212)92(57-184)172-118(203)82(37-65(2)3)170-137(222)113(69(7)187)180-131(97)216)128(213)176-98(63-232-229-60-95(130(215)177-110)158-106(195)48-144)132(217)179-112(68(6)186)136(221)162-79(30-18-21-35-142)116(201)167-88(45-103(147)192)125(210)173-93/h9-16,23-28,49-50,64-69,74-75,78-100,110-113,151,183-189H,8,17-22,29-48,51-63,141-144H2,1-7H3,(H2,145,190)(H2,146,191)(H2,147,192)(H2,148,193)(H2,149,194)(H,150,155)(H,152,199)(H,153,200)(H,154,219)(H,156,196)(H,157,197)(H,158,195)(H,159,198)(H,160,212)(H,161,220)(H,162,221)(H,163,208)(H,164,209)(H,165,211)(H,166,204)(H,167,201)(H,168,206)(H,169,218)(H,170,222)(H,171,214)(H,172,203)(H,173,210)(H,174,207)(H,175,205)(H,176,213)(H,177,215)(H,178,202)(H,179,217)(H,180,216)(H,225,226)/t66-,67+,68+,69+,74-,75-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,110-,111-,112-,113-/m0/s1

Standard InChI Key:  ZXTMDWZARZFLQP-QKQNDHNRSA-N

Alternative Forms

1. Parent:

   

   ALA5082582

   ---

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: 3375.86

Molecular Weight (Monoisotopic): 3373.3654

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