ID: ALA1090633

Max Phase: Preclinical

Molecular Formula: C148H205N39O34S4

Molecular Weight: 3202.77

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)NCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2C(=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)N[C@H](C(N)=O)CSSC2(C)C)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/C148H205N39O34S4/c1-81(2)59-109-137(214)170-97(61-89-43-47-93(190)48-44-89)121(200)143(220)186-57-29-41-107(186)135(212)176-105(125(149)202)77-222-224-147(7,8)123(141(218)178-119(83(5)188)139(216)161-71-113(194)168-103(67-91-69-155-79-165-91)131(208)172-99(63-85-31-19-15-20-32-85)127(204)163-73-115(196)182(11)75-117(198)184(109)13)180-133(210)101(65-87-35-23-17-24-36-87)174-129(206)95(39-27-53-159-145(151)152)157-55-56-158-111(192)51-52-112(193)167-96(40-28-54-160-146(153)154)130(207)175-102(66-88-37-25-18-26-38-88)134(211)181-124-142(219)179-120(84(6)189)140(217)162-72-114(195)169-104(68-92-70-156-80-166-92)132(209)173-100(64-86-33-21-16-22-34-86)128(205)164-74-116(197)183(12)76-118(199)185(14)110(60-82(3)4)138(215)171-98(62-90-45-49-94(191)50-46-90)122(201)144(221)187-58-30-42-108(187)136(213)177-106(126(150)203)78-223-225-148(124,9)10/h15-26,31-38,43-50,69-70,79-84,95-110,119-120,123-124,157,188-191H,27-30,39-42,51-68,71-78H2,1-14H3,(H2,149,202)(H2,150,203)(H,155,165)(H,156,166)(H,158,192)(H,161,216)(H,162,217)(H,163,204)(H,164,205)(H,167,193)(H,168,194)(H,169,195)(H,170,214)(H,171,215)(H,172,208)(H,173,209)(H,174,206)(H,175,207)(H,176,212)(H,177,213)(H,178,218)(H,179,219)(H,180,210)(H,181,211)(H4,151,152,159)(H4,153,154,160)/t83-,84-,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,119+,120+,123-,124-/m1/s1

Standard InChI Key:  LXQNZMOUNDTJSQ-DDYKXYLHSA-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: 3202.77

Molecular Weight (Monoisotopic): 3200.4394

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