ID: ALA3856136

Max Phase: Preclinical

Molecular Formula: C114H147N23O36S2

Molecular Weight: 2479.69

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)NCc1ccc(C(=O)N[C@@H](CCSC)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=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](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(N)=O)cc1

Standard InChI:  InChI=1S/C114H147N23O36S2/c1-58(2)44-73(124-107(166)81(52-92(148)149)133-110(169)83(54-94(152)153)131-102(161)75(46-62-20-11-8-12-21-62)126-109(168)82(53-93(150)151)132-104(163)77(48-66-56-117-69-23-14-13-22-68(66)69)128-100(159)71(37-42-174-5)120-60(4)139)101(160)129-78(49-88(115)141)105(164)125-74(45-61-18-9-7-10-19-61)98(157)118-55-64-27-31-65(32-28-64)97(156)122-72(38-43-175-6)112(171)137-41-17-26-87(137)114(173)136-40-16-25-86(136)111(170)119-59(3)96(155)123-79(50-90(144)145)106(165)121-70(35-36-89(142)143)99(158)130-80(51-91(146)147)108(167)127-76(47-63-29-33-67(140)34-30-63)103(162)134-84(57-138)113(172)135-39-15-24-85(135)95(116)154/h7-14,18-23,27-34,56,58-59,70-87,117,138,140H,15-17,24-26,35-55,57H2,1-6H3,(H2,115,141)(H2,116,154)(H,118,157)(H,119,170)(H,120,139)(H,121,165)(H,122,156)(H,123,155)(H,124,166)(H,125,164)(H,126,168)(H,127,167)(H,128,159)(H,129,160)(H,130,158)(H,131,161)(H,132,163)(H,133,169)(H,134,162)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)/t59-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-/m0/s1

Standard InChI Key:  FDCJZUCBUREVKU-XOGKBQFTSA-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: 2479.69

Molecular Weight (Monoisotopic): 2477.9821

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