ID: ALA1090969

Max Phase: Preclinical

Molecular Formula: C136H192N38O32S4

Molecular Weight: 2999.53

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)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](Cc3ccc(NC(=N)N)cc3)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](Cc2ccc(NC(=N)N)cc2)C(=O)NCC(=O)N(C)CC(=O)N1C

Standard InChI:  InChI=1S/C136H192N38O32S4/c1-71(2)55-97-123(199)159-87(57-79-37-45-83(177)46-38-79)109(187)129(205)173-53-23-31-95(173)121(197)163-93(113(137)189)69-207-209-135(7,8)111(127(203)165-107(73(5)175)125(201)149-63-101(181)157-89(61-77-33-41-81(42-34-77)153-133(143)144)115(191)151-65-103(183)169(11)67-105(185)171(97)13)167-119(195)91(59-75-25-17-15-18-26-75)161-117(193)85(29-21-51-147-131(139)140)155-99(179)49-50-100(180)156-86(30-22-52-148-132(141)142)118(194)162-92(60-76-27-19-16-20-28-76)120(196)168-112-128(204)166-108(74(6)176)126(202)150-64-102(182)158-90(62-78-35-43-82(44-36-78)154-134(145)146)116(192)152-66-104(184)170(12)68-106(186)172(14)98(56-72(3)4)124(200)160-88(58-80-39-47-84(178)48-40-80)110(188)130(206)174-54-24-32-96(174)122(198)164-94(114(138)190)70-208-210-136(112,9)10/h15-20,25-28,33-48,71-74,85-98,107-108,111-112,175-178H,21-24,29-32,49-70H2,1-14H3,(H2,137,189)(H2,138,190)(H,149,201)(H,150,202)(H,151,191)(H,152,192)(H,155,179)(H,156,180)(H,157,181)(H,158,182)(H,159,199)(H,160,200)(H,161,193)(H,162,194)(H,163,197)(H,164,198)(H,165,203)(H,166,204)(H,167,195)(H,168,196)(H4,139,140,147)(H4,141,142,148)(H4,143,144,153)(H4,145,146,154)/t73-,74-,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,107+,108+,111-,112-/m1/s1

Standard InChI Key:  OOPGUWBDBVXBMU-MCJNUYKLSA-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: 2999.53

Molecular Weight (Monoisotopic): 2997.3448

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