ID: ALA3856132

PubChem CID: 134130852

Max Phase: Preclinical

Molecular Formula: C89H117N19O32S2

Molecular Weight: 2029.15

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O

Standard InChI:  InChI=1S/C89H117N19O32S2/c1-44(75(126)97-59(37-70(117)118)82(133)96-52(24-25-68(113)114)77(128)102-60(38-71(119)120)83(134)99-56(34-47-20-22-49(111)23-21-47)80(131)105-63(43-109)88(139)106-28-10-17-64(106)74(90)125)93-86(137)65-18-11-29-107(65)89(140)66-19-12-30-108(66)87(138)54(27-32-142-4)95-67(112)42-92-76(127)58(36-69(115)116)101-85(136)62(40-73(123)124)103-79(130)55(33-46-13-6-5-7-14-46)98-84(135)61(39-72(121)122)104-81(132)57(35-48-41-91-51-16-9-8-15-50(48)51)100-78(129)53(26-31-141-3)94-45(2)110/h5-9,13-16,20-23,41,44,52-66,91,109,111H,10-12,17-19,24-40,42-43H2,1-4H3,(H2,90,125)(H,92,127)(H,93,137)(H,94,110)(H,95,112)(H,96,133)(H,97,126)(H,98,135)(H,99,134)(H,100,129)(H,101,136)(H,102,128)(H,103,130)(H,104,132)(H,105,131)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/t44-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1

Standard InChI Key:  KNTSGVVOWPFXEO-MXGFPLFXSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3856132

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2029.15

Molecular Weight (Monoisotopic): 2027.7553

AlogP: ┄

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HBA: ┄

HBD: ┄

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HBD (Lipinski): ┄

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CX Acidic pKa: ┄

CX Basic pKa: ┄

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Aromatic Rings: ┄

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References

1. Attwood MR, Conway EA, Dunsdon RM, Greening JR, Handa BK, Jones PS, Jordan SC, Keech E, Wilson FX.  (1997)  Peptide based inhibitors of interleukin-8: structural simplification and enhanced potency,  7  (4): [10.1016/S0960-894X(97)00036-X]

Source

Source(1):

• Scientific Literature