ID: ALA1090640

Max Phase: Preclinical

Molecular Formula: C149H208N40O34S4

Molecular Weight: 3231.82

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(N)=O)CSSC(C)(C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(C)CCNC(=O)CNC(=O)[C@@H]2CSSC(C)(C)[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)C(=O)N3CCC[C@H]3C(=O)N2)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/C149H208N40O34S4/c1-82(2)58-110-138(216)171-98(60-90-44-48-94(192)49-45-90)122(202)144(222)188-55-30-42-108(188)136(214)177-106(126(151)204)78-224-226-148(7,8)124(142(220)179-120(84(5)190)140(218)162-71-113(195)169-104(66-92-68-156-80-166-92)132(210)174-100(62-86-32-20-16-21-33-86)128(206)164-73-116(198)184(12)76-118(200)186(110)14)182-135(213)103(65-89-38-26-19-27-39-89)176-131(209)97(41-29-53-160-147(154)155)168-115(197)75-183(11)57-54-158-112(194)70-161-130(208)107-79-225-227-149(9,10)125(181-134(212)102(64-88-36-24-18-25-37-88)173-127(205)96(150)40-28-52-159-146(152)153)143(221)180-121(85(6)191)141(219)163-72-114(196)170-105(67-93-69-157-81-167-93)133(211)175-101(63-87-34-22-17-23-35-87)129(207)165-74-117(199)185(13)77-119(201)187(15)111(59-83(3)4)139(217)172-99(61-91-46-50-95(193)51-47-91)123(203)145(223)189-56-31-43-109(189)137(215)178-107/h16-27,32-39,44-51,68-69,80-85,96-111,120-121,124-125,190-193H,28-31,40-43,52-67,70-79,150H2,1-15H3,(H2,151,204)(H,156,166)(H,157,167)(H,158,194)(H,161,208)(H,162,218)(H,163,219)(H,164,206)(H,165,207)(H,168,197)(H,169,195)(H,170,196)(H,171,216)(H,172,217)(H,173,205)(H,174,210)(H,175,211)(H,176,209)(H,177,214)(H,178,215)(H,179,220)(H,180,221)(H,181,212)(H,182,213)(H4,152,153,159)(H4,154,155,160)/t84-,85-,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,120+,121+,124-,125-/m1/s1

Standard InChI Key:  LKBLHJOWLIGXFE-VVYPNXECSA-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: 3231.82

Molecular Weight (Monoisotopic): 3229.4659

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