ID: ALA1090276

Max Phase: Preclinical

Molecular Formula: C171H234N46O45S

Molecular Weight: 3686.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N2CCC[C@H]2C(N)=O)CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CSCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N3CCC[C@H]3C(N)=O)NC(=O)[C@@H]3CCCN3C(=O)C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N1C

Standard InChI:  InChI=1S/C171H234N46O45S/c1-92(2)64-126-165(257)199-110(66-100-47-51-104(220)52-48-100)145(237)169(261)216-62-30-45-124(216)163(255)197-106(153(245)204-118(74-129(173)223)151(243)188-84-139(233)214-60-28-43-122(214)147(175)239)40-23-25-57-181-131(225)76-120(161(253)208-143(94(5)218)167(259)184-80-133(227)193-116(72-102-78-179-90-190-102)159(251)201-112(68-96-32-15-11-16-33-96)149(241)186-82-137(231)210(7)86-141(235)212(126)9)206-157(249)114(70-98-36-19-13-20-37-98)195-136(230)89-263-88-135(229)192-109(55-56-128(172)222)156(248)196-108(42-27-59-183-171(177)178)155(247)203-115(71-99-38-21-14-22-39-99)158(250)207-121-77-132(226)182-58-26-24-41-107(154(246)205-119(75-130(174)224)152(244)189-85-140(234)215-61-29-44-123(215)148(176)240)198-164(256)125-46-31-63-217(125)170(262)146(238)111(67-101-49-53-105(221)54-50-101)200-166(258)127(65-93(3)4)213(10)142(236)87-211(8)138(232)83-187-150(242)113(69-97-34-17-12-18-35-97)202-160(252)117(73-103-79-180-91-191-103)194-134(228)81-185-168(260)144(95(6)219)209-162(121)254/h11-22,32-39,47-54,78-79,90-95,106-127,143-144,218-221H,23-31,40-46,55-77,80-89H2,1-10H3,(H2,172,222)(H2,173,223)(H2,174,224)(H2,175,239)(H2,176,240)(H,179,190)(H,180,191)(H,181,225)(H,182,226)(H,184,259)(H,185,260)(H,186,241)(H,187,242)(H,188,243)(H,189,244)(H,192,229)(H,193,227)(H,194,228)(H,195,230)(H,196,248)(H,197,255)(H,198,256)(H,199,257)(H,200,258)(H,201,251)(H,202,252)(H,203,247)(H,204,245)(H,205,246)(H,206,249)(H,207,250)(H,208,253)(H,209,254)(H4,177,178,183)/t94-,95-,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,143+,144+/m1/s1

Standard InChI Key:  AWJZCTWSNSTNSL-XEHZEODUSA-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: 3686.10

Molecular Weight (Monoisotopic): 3683.7157

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. McDonnell KA, Low SC, Hoehn T, Donnelly R, Palmieri H, Fraley C, Sakorafas P, Mezo AR..  (2010)  Synthesis and structure-activity relationships of dimeric peptide antagonists of the human immunoglobulin G-human neonatal Fc receptor (IgG-FcRn) interaction.,  53  (4): [PMID:20092334] [10.1021/jm901128z]

Source

Source(1):

• Scientific Literature