N-[(1S)-1-{[(1S)-1-{[(5S,8S,15S,18R,23R,26S,32S,35S,38S)-35-benzyl-18-carbamoyl-8-[(4-hydroxyphenyl)methyl]-32-(1H-imidazol-4-ylmethyl)-4,22,22,25,26-pentamethyl-5-(2-methylpropyl)-3,6,9,10,16,24,27,30,33,36,42-undecaoxo-20,21-dithia-1,4,7,11,17,25,28,31,34,37-decaazatricyclo[36.3.1.0^{11,15}]dotetracontan-23-yl]carbamoyl}-2-phenylethyl]carbamoyl}-4-carbamimidamidobutyl]-N'-{2-[({[(1S)-1-{[(1S)-1-{[(5S,8S,15S,18R,23R,26S,32S,35S,38S)-35-benzyl-18-carbamoyl-8-[(4-hydroxyphenyl)methyl]-32-(1H-imidazol-4-ylmethyl)-4,22,22,25,26-pentamethyl-5-(2-methylpropyl)-3,6,9,10,16,24,27,30,33,36,42-undecaoxo-20,21-dithia-1,4,7,11,17,25,28,31,34,37-decaazatricyclo[36.3.1.0^{11,15}]dotetracontan-23-yl]carbamoyl}-2-phenylethyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}methyl)(methyl)amino]ethyl}butanediamide

ID: ALA1090279

Max Phase: Preclinical

Molecular Formula: C155H214N40O33S4

Molecular Weight: 3293.93

Molecule Type: Small molecule

Names and Identifiers

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)CCC(=O)NCCN(C)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2C(=O)N(C)[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H]3CCCN(CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)C(=O)N4CCC[C@H]4C(=O)N[C@H](C(N)=O)CSSC2(C)C)C3=O)C(=O)N(C)[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CCCN(CC(=O)N1C)C2=O

Standard InChI:  InChI=1S/C155H214N40O33S4/c1-87(2)66-117-144(221)177-105(68-95-48-52-99(196)53-49-95)126(205)148(225)194-63-32-46-115(194)142(219)183-113(130(156)207)83-229-231-154(7,8)128(150(227)188(12)89(5)132(209)167-78-121(200)173-111(74-97-76-162-85-169-97)138(215)181-107(70-91-34-20-16-21-35-91)136(213)175-103-44-30-61-192(146(103)223)81-124(203)190(117)14)185-140(217)109(72-93-38-24-18-25-39-93)179-134(211)101(42-28-58-165-152(158)159)171-120(199)57-56-119(198)164-60-65-187(11)80-123(202)172-102(43-29-59-166-153(160)161)135(212)180-110(73-94-40-26-19-27-41-94)141(218)186-129-151(228)189(13)90(6)133(210)168-79-122(201)174-112(75-98-77-163-86-170-98)139(216)182-108(71-92-36-22-17-23-37-92)137(214)176-104-45-31-62-193(147(104)224)82-125(204)191(15)118(67-88(3)4)145(222)178-106(69-96-50-54-100(197)55-51-96)127(206)149(226)195-64-33-47-116(195)143(220)184-114(131(157)208)84-230-232-155(129,9)10/h16-27,34-41,48-55,76-77,85-90,101-118,128-129,196-197H,28-33,42-47,56-75,78-84H2,1-15H3,(H2,156,207)(H2,157,208)(H,162,169)(H,163,170)(H,164,198)(H,167,209)(H,168,210)(H,171,199)(H,172,202)(H,173,200)(H,174,201)(H,175,213)(H,176,214)(H,177,221)(H,178,222)(H,179,211)(H,180,212)(H,181,215)(H,182,216)(H,183,219)(H,184,220)(H,185,217)(H,186,218)(H4,158,159,165)(H4,160,161,166)/t89-,90-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,128+,129+/m0/s1

Standard InChI Key:  BFRWCVKBSPHHQE-QZVFHPQMSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1090279

   ---

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

Calculated Properties

Molecular Weight: 3293.93

Molecular Weight (Monoisotopic): 3291.5180

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]

2. McDonnell, Kevin A KA and 7 more authors.  2010-02-25  Synthesis and structure-activity relationships of dimeric peptide antagonists of the human immunoglobulin G-human neonatal Fc receptor (IgG-FcRn) interaction.  [PMID:20092334]

Source

Source(1):

• Scientific Literature