ID: ALA3856124

Max Phase: Preclinical

Molecular Formula: C110H147N23O37S

Molecular Weight: 2415.58

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)NC(C(=O)NCCCCC(=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)[C@@H](C)O

Standard InChI:  InChI=1S/C110H147N23O37S/c1-55(2)42-68(119-102(162)76(50-88(146)147)128-105(165)78(52-90(150)151)126-97(157)69(43-59-20-9-7-10-21-59)120-104(164)77(51-89(148)149)127-99(159)72(46-62-53-114-65-25-14-13-24-64(62)65)123-95(155)67(36-41-171-6)116-58(5)136)96(156)124-73(47-83(111)138)100(160)122-71(44-60-22-11-8-12-23-60)106(166)130-91(57(4)135)108(168)113-37-16-15-29-84(139)131-38-19-28-82(131)110(170)133-40-18-27-81(133)107(167)115-56(3)93(153)118-74(48-86(142)143)101(161)117-66(34-35-85(140)141)94(154)125-75(49-87(144)145)103(163)121-70(45-61-30-32-63(137)33-31-61)98(158)129-79(54-134)109(169)132-39-17-26-80(132)92(112)152/h7-14,20-25,30-33,53,55-57,66-82,91,114,134-135,137H,15-19,26-29,34-52,54H2,1-6H3,(H2,111,138)(H2,112,152)(H,113,168)(H,115,167)(H,116,136)(H,117,161)(H,118,153)(H,119,162)(H,120,164)(H,121,163)(H,122,160)(H,123,155)(H,124,156)(H,125,154)(H,126,157)(H,127,159)(H,128,165)(H,129,158)(H,130,166)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,150,151)/t56-,57+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,91?/m0/s1

Standard InChI Key:  USYYHAOZOBQWGB-MRXRTHIJSA-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: 2415.58

Molecular Weight (Monoisotopic): 2414.0049

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