ID: ALA3856128

Max Phase: Preclinical

Molecular Formula: C112H151N23O36S2

Molecular Weight: 2459.70

Molecule Type: Small molecule

Representations

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)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)CCCC(=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/C112H151N23O36S2/c1-57(2)44-71(122-105(164)79(52-91(147)148)131-108(167)81(54-93(151)152)129-100(159)73(46-62-23-12-9-13-24-62)124-107(166)80(53-92(149)150)130-102(161)75(48-64-55-115-67-26-15-14-25-66(64)67)126-97(156)69(37-42-172-6)118-60(5)137)99(158)127-76(49-86(113)139)103(162)123-72(45-61-21-10-8-11-22-61)98(157)116-58(3)20-16-30-87(140)119-70(38-43-173-7)110(169)135-41-19-29-85(135)112(171)134-40-18-28-84(134)109(168)117-59(4)95(154)121-77(50-89(143)144)104(163)120-68(35-36-88(141)142)96(155)128-78(51-90(145)146)106(165)125-74(47-63-31-33-65(138)34-32-63)101(160)132-82(56-136)111(170)133-39-17-27-83(133)94(114)153/h8-15,21-26,31-34,55,57-59,68-85,115,136,138H,16-20,27-30,35-54,56H2,1-7H3,(H2,113,139)(H2,114,153)(H,116,157)(H,117,168)(H,118,137)(H,119,140)(H,120,163)(H,121,154)(H,122,164)(H,123,162)(H,124,166)(H,125,165)(H,126,156)(H,127,158)(H,128,155)(H,129,159)(H,130,161)(H,131,167)(H,132,160)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)/t58-,59-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-/m0/s1

Standard InChI Key:  QZVYYLNMGMZLQK-HSMSIHMLSA-N

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

Properties

Molecular Weight: 2459.70

Molecular Weight (Monoisotopic): 2458.0134

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. 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