Interleukin-8 inhibitor, 13

ID: ALA3856127

PubChem CID: 78224453

Max Phase: Preclinical

Molecular Formula: C93H125N19O32S2

Molecular Weight: 2085.26

Molecule Type: Small molecule

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)NCCCCCC(=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/C93H125N19O32S2/c1-48(79(130)101-63(42-74(121)122)86(137)100-56(28-29-72(117)118)81(132)106-64(43-75(123)124)87(138)103-60(39-51-24-26-53(115)27-25-51)84(135)109-67(47-113)92(143)110-33-13-20-68(110)78(94)129)97-90(141)69-21-14-34-111(69)93(144)70-22-15-35-112(70)91(142)58(31-37-146-4)99-71(116)23-9-6-12-32-95-80(131)62(41-73(119)120)105-89(140)66(45-77(127)128)107-83(134)59(38-50-16-7-5-8-17-50)102-88(139)65(44-76(125)126)108-85(136)61(40-52-46-96-55-19-11-10-18-54(52)55)104-82(133)57(30-36-145-3)98-49(2)114/h5,7-8,10-11,16-19,24-27,46,48,56-70,96,113,115H,6,9,12-15,20-23,28-45,47H2,1-4H3,(H2,94,129)(H,95,131)(H,97,141)(H,98,114)(H,99,116)(H,100,137)(H,101,130)(H,102,139)(H,103,138)(H,104,133)(H,105,140)(H,106,132)(H,107,134)(H,108,136)(H,109,135)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)/t48-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1

Standard InChI Key:  RCPCOVYXSGVRJK-KOYNGFRYSA-N

Molfile:  

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135136  1  0
134137  1  0
137138  2  0
137139  1  0
139140  1  0
140141  1  0
141142  1  0
142143  1  0
139143  1  0
143144  1  1
144145  1  0
144146  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3856127

   Interleukin-8 inhibitor, 13

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2085.26

Molecular Weight (Monoisotopic): 2083.8179

AlogP: ┄

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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. 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